CID 282989

4-chloro-3-methylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

469
Patents

170.01346 Da
Monoisotopic Mass

3.0
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

No literature data available for this compound.

Patent stripe

patents stripe