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
1
Annotation Hits

0
References

202
Patents

200.98288 Da
Monoisotopic Mass

1.6
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

No literature data available for this compound.

Patent stripe

patents stripe