CID 17287

2-chloro-5-nitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

9
References

1719
Patents

200.98288 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.99016 134.5
[M+Na]+ 223.97210 143.3
[M-H]- 199.97560 137.4
[M+NH4]+ 219.01670 153.1
[M+K]+ 239.94604 136.4
[M+H-H2O]+ 183.98014 135.1
[M+HCOO]- 245.98108 154.5
[M+CH3COO]- 259.99673 173.7
[M+Na-2H]- 221.95755 141.1
[M]+ 200.98233 135.1
[M]- 200.98343 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