CID 53403980

3-cyano-4-nitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
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

No literature data available for this compound.

Patent stripe

patents stripe