CID 79287

2-chloro-6-nitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

211
Patents

200.98288 Da
Monoisotopic Mass

1.6
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

No literature data available for this compound.

Patent stripe

patents stripe