CID 3035160

Bis(isocyanatomethyl)benzene

Structural Information

Molecular Formula
C10H8N2O2
SMILES
C1=CC=C(C(=C1)CN=C=O)CN=C=O
InChI
InChI=1S/C10H8N2O2/c13-7-11-5-9-3-1-2-4-10(9)6-12-8-14/h1-4H,5-6H2
InChIKey
FKTHNVSLHLHISI-UHFFFAOYSA-N
Compound name
1,2-bis(isocyanatomethyl)benzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

92054
Patents

188.05858 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.065856 136.4
[M+Na]+ 211.047798 144.7
[M-H]- 187.051304 143.0
[M+NH4]+ 206.092403 156.9
[M+K]+ 227.021738 142.9
[M+H-H2O]+ 171.055840 129.4
[M+HCOO]- 233.056781 167.0
[M+CH3COO]- 247.072431 189.7
[M+Na-2H]- 209.033246 145.1
[M]+ 188.05803142 139.3
[M]- 188.05912858 139.3
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