CID 240430

2-chloro-5-methylbenzoic acid

Structural Information

Molecular Formula
C8H7ClO2
SMILES
CC1=CC(=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C8H7ClO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
LEBWXJZAWTVKFL-UHFFFAOYSA-N
Compound name
2-chloro-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

631
Patents

170.01346 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.020736 129.1
[M+Na]+ 193.002678 139.3
[M-H]- 169.006184 132.2
[M+NH4]+ 188.047283 150.3
[M+K]+ 208.976618 135.7
[M+H-H2O]+ 153.010720 125.4
[M+HCOO]- 215.011661 147.8
[M+CH3COO]- 229.027311 175.8
[M+Na-2H]- 190.988126 134.5
[M]+ 170.01291142 131.2
[M]- 170.01400858 131.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe