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

117
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 133.8
[M+Na]+ 226.96371 145.1
[M-H]- 202.96721 136.5
[M+NH4]+ 222.00831 154.2
[M+K]+ 242.93765 140.1
[M+H-H2O]+ 186.97175 131.1
[M+HCOO]- 248.97269 147.3
[M+CH3COO]- 262.98834 181.8
[M+Na-2H]- 224.94916 137.8
[M]+ 203.97394 137.3
[M]- 203.97504 137.3
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