CID 20045

Schembl11882614

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₂

SMILES

CC1(CCC(C(C1)(C)CN=C=O)N=C=O)C

InChI

InChI=1S/C12H18N2O2/c1-11(2)5-4-10(14-9-16)12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3

InChIKey

CXXVUOXMCZDCOD-UHFFFAOYSA-N

Compound name

2-isocyanato-1-(isocyanatomethyl)-1,5,5-trimethylcyclohexane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 222.13683 Da
Monoisotopic Mass: 4.5
XlogP (predicted)

Profile

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]+	223.144106	145.2
[M+Na]+	245.126048	152.3
[M-H]-	221.129554	151.4
[M+NH4]+	240.170653	168.5
[M+K]+	261.099988	151.4
[M+H-H2O]+	205.134090	140.4
[M+HCOO]-	267.135031	170.7
[M+CH3COO]-	281.150681	197.3
[M+Na-2H]-	243.111496	152.0
[M]+	222.13628142	145.7
[M]-	222.13737858	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe