CID 76834

2-nitrophenyl isocyanate

Structural Information

Molecular Formula
C7H4N2O3
SMILES
C1=CC=C(C(=C1)N=C=O)[N+](=O)[O-]
InChI
InChI=1S/C7H4N2O3/c10-5-8-6-3-1-2-4-7(6)9(11)12/h1-4H
InChIKey
JRVZITODZAQRQM-UHFFFAOYSA-N
Compound name
1-isocyanato-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1295
Patents

164.02219 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.02947 128.1
[M+Na]+ 187.01141 136.2
[M-H]- 163.01491 133.7
[M+NH4]+ 182.05601 148.3
[M+K]+ 202.98535 131.3
[M+H-H2O]+ 147.01945 126.6
[M+HCOO]- 209.02039 157.6
[M+CH3COO]- 223.03604 174.5
[M+Na-2H]- 184.99686 138.3
[M]+ 164.02164 127.6
[M]- 164.02274 127.6
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