CID 2735300

4-amino-3-chloro-5-methylbenzoic acid

Structural Information

Molecular Formula
C8H8ClNO2
SMILES
CC1=CC(=CC(=C1N)Cl)C(=O)O
InChI
InChI=1S/C8H8ClNO2/c1-4-2-5(8(11)12)3-6(9)7(4)10/h2-3H,10H2,1H3,(H,11,12)
InChIKey
QDVXQZIEVDLRRT-UHFFFAOYSA-N
Compound name
4-amino-3-chloro-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

169
Patents

185.02435 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.031626 134.8
[M+Na]+ 208.013568 144.9
[M-H]- 184.017074 137.6
[M+NH4]+ 203.058173 154.9
[M+K]+ 223.987508 140.9
[M+H-H2O]+ 168.021610 130.8
[M+HCOO]- 230.022551 153.7
[M+CH3COO]- 244.038201 181.3
[M+Na-2H]- 205.999016 138.4
[M]+ 185.02380142 135.4
[M]- 185.02489858 135.4
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