CID 4200739

1-isocyanato-4-(isocyanatomethyl)benzene

Structural Information

Molecular Formula
C9H6N2O2
SMILES
C1=CC(=CC=C1CN=C=O)N=C=O
InChI
InChI=1S/C9H6N2O2/c12-6-10-5-8-1-3-9(4-2-8)11-7-13/h1-4H,5H2
InChIKey
XEOANEVNYYOZOX-UHFFFAOYSA-N
Compound name
1-isocyanato-4-(isocyanatomethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

680
Patents

174.04292 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.050196 131.8
[M+Na]+ 197.032138 140.5
[M-H]- 173.035644 138.6
[M+NH4]+ 192.076743 152.8
[M+K]+ 213.006078 139.0
[M+H-H2O]+ 157.040180 125.0
[M+HCOO]- 219.041121 162.7
[M+CH3COO]- 233.056771 186.7
[M+Na-2H]- 195.017586 141.0
[M]+ 174.04237142 134.3
[M]- 174.04346858 134.3
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