CID 2735755

2-chloro-4-methylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

529
Patents

170.01346 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.02074 129.1
[M+Na]+ 193.00268 139.3
[M-H]- 169.00618 132.2
[M+NH4]+ 188.04728 150.3
[M+K]+ 208.97662 135.7
[M+H-H2O]+ 153.01072 125.4
[M+HCOO]- 215.01166 147.8
[M+CH3COO]- 229.02731 175.8
[M+Na-2H]- 190.98813 134.5
[M]+ 170.01291 131.2
[M]- 170.01401 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