CID 112694268

2-chloro-3-(chloromethyl)benzoic acid

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]+ 204.981766 134.6
[M+Na]+ 226.963708 145.1
[M-H]- 202.967214 137.0
[M+NH4]+ 222.008313 154.7
[M+K]+ 242.937648 139.9
[M+H-H2O]+ 186.971750 131.6
[M+HCOO]- 248.972691 148.1
[M+CH3COO]- 262.988341 180.6
[M+Na-2H]- 224.949156 139.3
[M]+ 203.97394142 137.7
[M]- 203.97503858 137.7
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