PubChemLite - 68092-74-0 (C24H26N4O7)

Structural Information

Molecular Formula

SMILES

CC(COCC(C)OC(=O)NC1=CC=CC(=C1)CN=C=O)OC(=O)NC2=CC=CC(=C2)CN=C=O

InChI

InChI=1S/C24H26N4O7/c1-17(34-23(31)27-21-7-3-5-19(9-21)11-25-15-29)13-33-14-18(2)35-24(32)28-22-8-4-6-20(10-22)12-26-16-30/h3-10,17-18H,11-14H2,1-2H3,(H,27,31)(H,28,32)

InChIKey

OIKLHRPYUMZODQ-UHFFFAOYSA-N

Compound name

1-[2-[[3-(isocyanatomethyl)phenyl]carbamoyloxy]propoxy]propan-2-yl N-[3-(isocyanatomethyl)phenyl]carbamate

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]+	483.18743	213.3
[M+Na]+	505.16937	214.2
[M-H]-	481.17287	221.3
[M+NH4]+	500.21397	219.7
[M+K]+	521.14331	213.9
[M+H-H2O]+	465.17741	201.5
[M+HCOO]-	527.17835	239.6
[M+CH3COO]-	541.19400	249.4
[M+Na-2H]-	503.15482	213.6
[M]+	482.17960	219.9
[M]-	482.18070	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.18743

213.3

[M+Na]+

505.16937

214.2

[M-H]-

481.17287

221.3

[M+NH4]+

500.21397

219.7

[M+K]+

521.14331

213.9

[M+H-H2O]+

465.17741

201.5

[M+HCOO]-

527.17835

239.6

[M+CH3COO]-

541.19400

249.4

[M+Na-2H]-

503.15482

213.6

[M]+

482.17960

219.9

[M]-

482.18070

219.9

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

68092-74-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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