CID 204825

Brn 2995765

Structural Information

Molecular Formula
C11H12N2O4S
SMILES
CC1(C(=O)N(C(=O)N1)CCC(=O)O)C2=CC=CS2
InChI
InChI=1S/C11H12N2O4S/c1-11(7-3-2-6-18-7)9(16)13(10(17)12-11)5-4-8(14)15/h2-3,6H,4-5H2,1H3,(H,12,17)(H,14,15)
InChIKey
KZWIDQYKPGBHPN-UHFFFAOYSA-N
Compound name
3-(4-methyl-2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.0518 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05908 158.1
[M+Na]+ 291.04102 166.9
[M-H]- 267.04452 160.5
[M+NH4]+ 286.08562 176.6
[M+K]+ 307.01496 163.4
[M+H-H2O]+ 251.04906 153.2
[M+HCOO]- 313.05000 172.0
[M+CH3COO]- 327.06565 187.8
[M+Na-2H]- 289.02647 155.7
[M]+ 268.05125 159.4
[M]- 268.05235 159.4
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.