CID 214175

Brn 2764560

Structural Information

Molecular Formula
C15H12ClNO4
SMILES
CC1=CC(=C(C(=C1)Cl)NC2=CC=CC=C2C(=O)O)C(=O)O
InChI
InChI=1S/C15H12ClNO4/c1-8-6-10(15(20)21)13(11(16)7-8)17-12-5-3-2-4-9(12)14(18)19/h2-7,17H,1H3,(H,18,19)(H,20,21)
InChIKey
NCWRGTGABHVAOP-UHFFFAOYSA-N
Compound name
2-(2-carboxyanilino)-3-chloro-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.04547 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.05275 164.4
[M+Na]+ 328.03469 173.0
[M-H]- 304.03819 169.4
[M+NH4]+ 323.07929 178.7
[M+K]+ 344.00863 167.9
[M+H-H2O]+ 288.04273 158.5
[M+HCOO]- 350.04367 181.3
[M+CH3COO]- 364.05932 202.3
[M+Na-2H]- 326.02014 165.9
[M]+ 305.04492 166.6
[M]- 305.04602 166.6
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