1,3,5-triazine-2,4,6(1h,3h,5h)-trione, 1-(6-isocyanatohexyl)-3,5-bis(3-isocyanato-4-methylphenyl)- (C26H24N6O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)N2C(=O)N(C(=O)N(C2=O)C3=CC(=C(C=C3)C)N=C=O)CCCCCCN=C=O)N=C=O

InChI

InChI=1S/C26H24N6O6/c1-18-7-9-20(13-22(18)28-16-34)31-24(36)30(12-6-4-3-5-11-27-15-33)25(37)32(26(31)38)21-10-8-19(2)23(14-21)29-17-35/h7-10,13-14H,3-6,11-12H2,1-2H3

InChIKey

OOOQVEARCWMCMR-UHFFFAOYSA-N

Compound name

1-(6-isocyanatohexyl)-3,5-bis(3-isocyanato-4-methylphenyl)-1,3,5-triazinane-2,4,6-trione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	517.182976	224.8
[M+Na]+	539.164918	235.0
[M-H]-	515.168424	235.6
[M+NH4]+	534.209523	228.0
[M+K]+	555.138858	228.7
[M+H-H2O]+	499.172960	210.4
[M+HCOO]-	561.173901	251.6
[M+CH3COO]-	575.189551	260.1
[M+Na-2H]-	537.150366	225.9
[M]+	516.17515142	234.9
[M]-	516.17624858	234.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.182976

224.8

[M+Na]+

539.164918

235.0

[M-H]-

515.168424

235.6

[M+NH4]+

534.209523

228.0

[M+K]+

555.138858

228.7

[M+H-H2O]+

499.172960

210.4

[M+HCOO]-

561.173901

251.6

[M+CH3COO]-

575.189551

260.1

[M+Na-2H]-

537.150366

225.9

[M]+

516.17515142

234.9

[M]-

516.17624858

234.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1,3,5-triazine-2,4,6(1h,3h,5h)-trione, 1-(6-isocyanatohexyl)-3,5-bis(3-isocyanato-4-methylphenyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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