CID 1416281

181765-64-0

Structural Information

Molecular Formula
C11H7NO3S2
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C\3/C(=O)NC(=S)S3
InChI
InChI=1S/C11H7NO3S2/c13-10-9(17-11(16)12-10)4-6-1-2-7-8(3-6)15-5-14-7/h1-4H,5H2,(H,12,13,16)/b9-4-
InChIKey
NGCBEAPNPMOYEM-WTKPLQERSA-N
Compound name
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

38
Patents

264.98672 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.99400 155.5
[M+Na]+ 287.97594 166.4
[M-H]- 263.97944 162.5
[M+NH4]+ 283.02054 173.6
[M+K]+ 303.94988 163.1
[M+H-H2O]+ 247.98398 152.6
[M+HCOO]- 309.98492 165.3
[M+CH3COO]- 324.00057 168.1
[M+Na-2H]- 285.96139 154.5
[M]+ 264.98617 157.0
[M]- 264.98727 157.0
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