CID 71755590

2-amino-3-chloro-6-methylbenzoic acid

Structural Information

Molecular Formula
C8H8ClNO2
SMILES
CC1=C(C(=C(C=C1)Cl)N)C(=O)O
InChI
InChI=1S/C8H8ClNO2/c1-4-2-3-5(9)7(10)6(4)8(11)12/h2-3H,10H2,1H3,(H,11,12)
InChIKey
YUABVKAESFPLEF-UHFFFAOYSA-N
Compound name
2-amino-3-chloro-6-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

185.02435 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.03163 134.8
[M+Na]+ 208.01357 144.9
[M-H]- 184.01707 137.6
[M+NH4]+ 203.05817 154.9
[M+K]+ 223.98751 140.9
[M+H-H2O]+ 168.02161 130.8
[M+HCOO]- 230.02255 153.7
[M+CH3COO]- 244.03820 181.3
[M+Na-2H]- 205.99902 138.4
[M]+ 185.02380 135.4
[M]- 185.02490 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