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

459
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 130.2
[M+Na]+ 193.00268 144.2
[M+NH4]+ 188.04728 139.0
[M+K]+ 208.97662 138.0
[M-H]- 169.00618 131.8
[M+Na-2H]- 190.98813 137.0
[M]+ 170.01291 132.9
[M]- 170.01401 132.9
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