CID 112694268

2-chloro-3-(chloromethyl)benzoicacid

Structural Information

Molecular Formula
C8H6Cl2O2
SMILES
C1=CC(=C(C(=C1)C(=O)O)Cl)CCl
InChI
InChI=1S/C8H6Cl2O2/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
VYTHYTHQDZFUNN-UHFFFAOYSA-N
Compound name
2-chloro-3-(chloromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.97449 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.98177 136.0
[M+Na]+ 226.96371 150.4
[M+NH4]+ 222.00831 144.8
[M+K]+ 242.93765 143.5
[M-H]- 202.96721 137.4
[M+Na-2H]- 224.94916 142.8
[M]+ 203.97394 139.0
[M]- 203.97504 139.0
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