CID 504158

Benzenearsonic acid, 3,3'-methylenebis[4-hydroxy-

Structural Information

Molecular Formula
C13H14As2O8
SMILES
C1=CC(=C(C=C1[As](=O)(O)O)CC2=C(C=CC(=C2)[As](=O)(O)O)O)O
InChI
InChI=1S/C13H14As2O8/c16-12-3-1-10(14(18,19)20)6-8(12)5-9-7-11(15(21,22)23)2-4-13(9)17/h1-4,6-7,16-17H,5H2,(H2,18,19,20)(H2,21,22,23)
InChIKey
BXXMDGPKWHIZOZ-UHFFFAOYSA-N
Compound name
[3-[(5-arsono-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]arsonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

447.91205 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.91933 189.6
[M+Na]+ 470.90127 195.5
[M-H]- 446.90477 188.3
[M+NH4]+ 465.94587 198.2
[M+K]+ 486.87521 191.7
[M+H-H2O]+ 430.90931 182.4
[M+HCOO]- 492.91025 201.6
[M+CH3COO]- 506.92590 197.9
[M+Na-2H]- 468.88672 192.1
[M]+ 447.91150 188.6
[M]- 447.91260 188.6
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