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]+ 200.01090 136.5
[M+Na]+ 221.99284 145.6
[M-H]- 197.99634 139.1
[M+NH4]+ 217.03744 155.5
[M+K]+ 237.96678 142.1
[M+H-H2O]+ 182.00088 132.3
[M+HCOO]- 244.00182 154.9
[M+CH3COO]- 258.01747 182.3
[M+Na-2H]- 219.97829 139.7
[M]+ 199.00307 136.9
[M]- 199.00417 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