CID 224930

Nsc13793

Structural Information

Molecular Formula
C12H17O5Sb
SMILES
CCOC(=O)CCCC1=CC=C(C=C1)[Sb](=O)(O)O
InChI
InChI=1S/C12H15O2.2H2O.O.Sb/c1-2-14-12(13)10-6-9-11-7-4-3-5-8-11;;;;/h4-5,7-8H,2,6,9-10H2,1H3;2*1H2;;/q;;;;+2/p-2
InChIKey
WUZQCDZKZWALNV-UHFFFAOYSA-L
Compound name
[4-(4-ethoxy-4-oxobutyl)phenyl]stibonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

362.0114 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.01868 177.1
[M+Na]+ 385.00062 182.4
[M-H]- 361.00412 177.0
[M+NH4]+ 380.04522 191.6
[M+K]+ 400.97456 179.7
[M+H-H2O]+ 345.00866 170.2
[M+HCOO]- 407.00960 195.0
[M+CH3COO]- 421.02525 192.7
[M+Na-2H]- 382.98607 179.1
[M]+ 362.01085 179.7
[M]- 362.01195 179.7
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