CID 22168583

4-cyano-3-nitrobenzoic acid

Structural Information

Molecular Formula
C8H4N2O4
SMILES
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])C#N
InChI
InChI=1S/C8H4N2O4/c9-4-6-2-1-5(8(11)12)3-7(6)10(13)14/h1-3H,(H,11,12)
InChIKey
JVPRJKPSKHSUDO-UHFFFAOYSA-N
Compound name
4-cyano-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

103
Patents

192.0171 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.02438 142.9
[M+Na]+ 215.00632 152.4
[M-H]- 191.00982 145.3
[M+NH4]+ 210.05092 158.9
[M+K]+ 230.98026 146.7
[M+H-H2O]+ 175.01436 134.9
[M+HCOO]- 237.01530 163.1
[M+CH3COO]- 251.03095 187.1
[M+Na-2H]- 212.99177 148.3
[M]+ 192.01655 136.4
[M]- 192.01765 136.4
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