CID 13235951

2,4-dichloro-3-methylbenzoic acid

Structural Information

Molecular Formula
C8H6Cl2O2
SMILES
CC1=C(C=CC(=C1Cl)C(=O)O)Cl
InChI
InChI=1S/C8H6Cl2O2/c1-4-6(9)3-2-5(7(4)10)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
KYAATGSGTLPBHN-UHFFFAOYSA-N
Compound name
2,4-dichloro-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

203.97449 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.98177 135.6
[M+Na]+ 226.96371 150.5
[M+NH4]+ 222.00831 144.5
[M+K]+ 242.93765 143.8
[M-H]- 202.96721 137.1
[M+Na-2H]- 224.94916 142.2
[M]+ 203.97394 138.8
[M]- 203.97504 138.8
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