CID 14508832

2,4-dichloro-5-methylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
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

literature stripe

Patent stripe

patents stripe