CID 118235884

M-tolylidene diisocyanate

Structural Information

Molecular Formula
C9H8N2O2
SMILES
CC1=CC=CC(C1)(N=C=O)N=C=O
InChI
InChI=1S/C9H8N2O2/c1-8-3-2-4-9(5-8,10-6-12)11-7-13/h2-4H,5H2,1H3
InChIKey
LCGMWXFVJMXKPE-UHFFFAOYSA-N
Compound name
5,5-diisocyanato-1-methylcyclohexa-1,3-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

176.05858 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06586 132.0
[M+Na]+ 199.04780 140.7
[M-H]- 175.05130 138.9
[M+NH4]+ 194.09240 155.0
[M+K]+ 215.02174 139.6
[M+H-H2O]+ 159.05584 126.3
[M+HCOO]- 221.05678 161.6
[M+CH3COO]- 235.07243 186.5
[M+Na-2H]- 197.03325 141.5
[M]+ 176.05803 133.5
[M]- 176.05913 133.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe