CID 82009

5-chloro-2-methylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

759
Patents

170.01346 Da
Monoisotopic Mass

2.4
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

No literature data available for this compound.

Patent stripe

patents stripe