CID 7448

2-chloro-4-nitrobenzoic acid

Structural Information

Molecular Formula
C7H4ClNO4
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Cl)C(=O)O
InChI
InChI=1S/C7H4ClNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey
QAYNSPOKTRVZRC-UHFFFAOYSA-N
Compound name
2-chloro-4-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

1573
Patents

200.98288 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.990156 134.5
[M+Na]+ 223.972098 143.3
[M-H]- 199.975604 137.4
[M+NH4]+ 219.016703 153.1
[M+K]+ 239.946038 136.4
[M+H-H2O]+ 183.980140 135.1
[M+HCOO]- 245.981081 154.5
[M+CH3COO]- 259.996731 173.7
[M+Na-2H]- 221.957546 141.1
[M]+ 200.98233142 135.1
[M]- 200.98342858 135.1
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