CID 3033216

Brn 0922983

Structural Information

Molecular Formula
C12H12N2O3S
SMILES
CC1=CC(=CC=C1)N2C(=O)C(NC2=S)CC(=O)O
InChI
InChI=1S/C12H12N2O3S/c1-7-3-2-4-8(5-7)14-11(17)9(6-10(15)16)13-12(14)18/h2-5,9H,6H2,1H3,(H,13,18)(H,15,16)
InChIKey
QSTPDWWTURJSNV-UHFFFAOYSA-N
Compound name
2-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.05685 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.06413 160.7
[M+Na]+ 287.04607 170.8
[M+NH4]+ 282.09067 166.4
[M+K]+ 303.02001 166.2
[M-H]- 263.04957 160.7
[M+Na-2H]- 285.03152 163.2
[M]+ 264.05630 162.2
[M]- 264.05740 162.2
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.