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

54
Patents

178.03784 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.04512 133.0
[M+Na]+ 201.02706 140.7
[M-H]- 177.03056 138.4
[M+NH4]+ 196.07166 152.6
[M+K]+ 217.00100 135.4
[M+H-H2O]+ 161.03510 131.3
[M+HCOO]- 223.03604 162.2
[M+CH3COO]- 237.05169 177.6
[M+Na-2H]- 199.01251 142.6
[M]+ 178.03729 132.9
[M]- 178.03839 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