PubChemLite - 67873-91-0 (C36H54N6O6)

Structural Information

Molecular Formula

SMILES

CC1(CC(CC(C1)(C)CN2C(=O)N(C(=O)N(C2=O)CC3(CC(CC(C3)(C)C)N=C=O)C)CC4(CC(CC(C4)(C)C)N=C=O)C)N=C=O)C

InChI

InChI=1S/C36H54N6O6/c1-31(2)10-25(37-22-43)13-34(7,16-31)19-40-28(46)41(20-35(8)14-26(38-23-44)11-32(3,4)17-35)30(48)42(29(40)47)21-36(9)15-27(39-24-45)12-33(5,6)18-36/h25-27H,10-21H2,1-9H3

InChIKey

BPRIYMTXVBEDNJ-UHFFFAOYSA-N

Compound name

1,3,5-tris[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-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]+	667.41774	227.8
[M+Na]+	689.39968	234.7
[M-H]-	665.40318	238.2
[M+NH4]+	684.44428	236.9
[M+K]+	705.37362	233.4
[M+H-H2O]+	649.40772	217.6
[M+HCOO]-	711.40866	240.4
[M+CH3COO]-	725.42431	286.5
[M+Na-2H]-	687.38513	230.1
[M]+	666.40991	231.7
[M]-	666.41101	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.41774

227.8

[M+Na]+

689.39968

234.7

[M-H]-

665.40318

238.2

[M+NH4]+

684.44428

236.9

[M+K]+

705.37362

233.4

[M+H-H2O]+

649.40772

217.6

[M+HCOO]-

711.40866

240.4

[M+CH3COO]-

725.42431

286.5

[M+Na-2H]-

687.38513

230.1

[M]+

666.40991

231.7

[M]-

666.41101

231.7

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

67873-91-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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