CID 5381917

Nsc127473

Structural Information

Molecular Formula
C10H14N2O3S
SMILES
C1C2C(C(S1)CC/C=C/C(=O)O)NC(=O)N2
InChI
InChI=1S/C10H14N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h2,4,6-7,9H,1,3,5H2,(H,13,14)(H2,11,12,15)/b4-2+
InChIKey
NZERRTYPTPRCIR-DUXPYHPUSA-N
Compound name
(E)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pent-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

242.07251 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.07979 156.8
[M+Na]+ 265.06173 163.2
[M-H]- 241.06523 154.3
[M+NH4]+ 260.10633 174.7
[M+K]+ 281.03567 158.6
[M+H-H2O]+ 225.06977 151.8
[M+HCOO]- 287.07071 166.1
[M+CH3COO]- 301.08636 181.1
[M+Na-2H]- 263.04718 153.0
[M]+ 242.07196 153.6
[M]- 242.07306 153.6
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

patents stripe