CID 73139

62609-86-3

Structural Information

Molecular Formula
C11H10N2O3S
SMILES
C1C(=O)N(C(=S)N1CC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C11H10N2O3S/c14-9-6-12(7-10(15)16)11(17)13(9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)
InChIKey
RKOKREQSBUSBRK-UHFFFAOYSA-N
Compound name
2-(4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

15
Patents

250.04121 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.048486 154.0
[M+Na]+ 273.030428 162.8
[M-H]- 249.033934 157.3
[M+NH4]+ 268.075033 170.2
[M+K]+ 289.004368 158.6
[M+H-H2O]+ 233.038470 147.2
[M+HCOO]- 295.039411 168.3
[M+CH3COO]- 309.055061 188.2
[M+Na-2H]- 271.015876 152.4
[M]+ 250.04066142 154.3
[M]- 250.04175858 154.3
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