CID 11148048

1-(isocyanatomethyl)-4-nitrobenzene

Structural Information

Molecular Formula
C8H6N2O3
SMILES
C1=CC(=CC=C1CN=C=O)[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O3/c11-6-9-5-7-1-3-8(4-2-7)10(12)13/h1-4H,5H2
InChIKey
SPSMUSFIEKLDGR-UHFFFAOYSA-N
Compound name
1-(isocyanatomethyl)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

178.03784 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.045116 133.0
[M+Na]+ 201.027058 140.7
[M-H]- 177.030564 138.4
[M+NH4]+ 196.071663 152.6
[M+K]+ 217.000998 135.4
[M+H-H2O]+ 161.035100 131.3
[M+HCOO]- 223.036041 162.2
[M+CH3COO]- 237.051691 177.6
[M+Na-2H]- 199.012506 142.6
[M]+ 178.03729142 132.9
[M]- 178.03838858 132.9
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