CID 18533234

3,5-dichloro-4-methylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
5
Annotation Hits

0
References

91
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

literature stripe

Patent stripe

patents stripe