CID 90266185

4-carbamoyl-3-chlorobenzoic acid

Structural Information

Molecular Formula
C8H6ClNO3
SMILES
C1=CC(=C(C=C1C(=O)O)Cl)C(=O)N
InChI
InChI=1S/C8H6ClNO3/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3H,(H2,10,11)(H,12,13)
InChIKey
CMYVEAUBHIOGOA-UHFFFAOYSA-N
Compound name
4-carbamoyl-3-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

199.00362 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.010896 136.5
[M+Na]+ 221.992838 145.6
[M-H]- 197.996344 139.1
[M+NH4]+ 217.037443 155.5
[M+K]+ 237.966778 142.1
[M+H-H2O]+ 182.000880 132.3
[M+HCOO]- 244.001821 154.9
[M+CH3COO]- 258.017471 182.3
[M+Na-2H]- 219.978286 139.7
[M]+ 199.00307142 136.9
[M]- 199.00416858 136.9
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