CID 30854

Dtxsid90944500

Structural Information

Molecular Formula
C14H14AsClO3
SMILES
C1=CC=C(C=C1)C(C[As](=O)(C2=CC=CC(=C2)Cl)O)O
InChI
InChI=1S/C14H14AsClO3/c16-13-8-4-7-12(9-13)15(18,19)10-14(17)11-5-2-1-3-6-11/h1-9,14,17H,10H2,(H,18,19)
InChIKey
PLAVXJMGVFLLHR-UHFFFAOYSA-N
Compound name
(3-chlorophenyl)-(2-hydroxy-2-phenylethyl)arsinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.98474 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.99202 170.8
[M+Na]+ 362.97396 177.7
[M-H]- 338.97746 174.4
[M+NH4]+ 358.01856 185.5
[M+K]+ 378.94790 171.8
[M+H-H2O]+ 322.98200 164.4
[M+HCOO]- 384.98294 184.9
[M+CH3COO]- 398.99859 193.6
[M+Na-2H]- 360.95941 174.7
[M]+ 339.98419 171.7
[M]- 339.98529 171.7
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

No patent data available for this compound.