CID 3022002

Einecs 296-367-1

Structural Information

Molecular Formula
C16H18N2O2
SMILES
CC1=C(C=CC(=C1)CC2CCCCC2N=C=O)N=C=O
InChI
InChI=1S/C16H18N2O2/c1-12-8-13(6-7-15(12)17-10-19)9-14-4-2-3-5-16(14)18-11-20/h6-8,14,16H,2-5,9H2,1H3
InChIKey
YXGBOYICWSIVCG-UHFFFAOYSA-N
Compound name
1-isocyanato-4-[(2-isocyanatocyclohexyl)methyl]-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

270.13684 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.144116 161.5
[M+Na]+ 293.126058 167.2
[M-H]- 269.129564 170.2
[M+NH4]+ 288.170663 178.5
[M+K]+ 309.099998 163.9
[M+H-H2O]+ 253.134100 153.0
[M+HCOO]- 315.135041 187.1
[M+CH3COO]- 329.150691 207.1
[M+Na-2H]- 291.111506 165.1
[M]+ 270.13629142 160.3
[M]- 270.13738858 160.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe