CID 2871997

5624-13-5

Structural Information

Molecular Formula
C11H10N2O3S
SMILES
C1=CC=C(C=C1)N2C(=O)C(NC2=S)CC(=O)O
InChI
InChI=1S/C11H10N2O3S/c14-9(15)6-8-10(16)13(11(17)12-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,17)(H,14,15)
InChIKey
NFUCNAREVSTFNC-UHFFFAOYSA-N
Compound name
2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

17
Patents

250.04121 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.048486 154.4
[M+Na]+ 273.030428 162.8
[M-H]- 249.033934 156.4
[M+NH4]+ 268.075033 169.9
[M+K]+ 289.004368 157.7
[M+H-H2O]+ 233.038470 147.9
[M+HCOO]- 295.039411 167.3
[M+CH3COO]- 309.055061 185.8
[M+Na-2H]- 271.015876 152.5
[M]+ 250.04066142 152.9
[M]- 250.04175858 152.9
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