CID 5939023

Nsc659675

Structural Information

Molecular Formula
C14H8N4O4S2
SMILES
C1=CC(=CC=C1/C=C\2/C(=O)N(C(=S)S2)/C=C(\C#N)/C(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C14H8N4O4S2/c15-6-9(12(16)19)7-17-13(20)11(24-14(17)23)5-8-1-3-10(4-2-8)18(21)22/h1-5,7H,(H2,16,19)/b9-7+,11-5-
InChIKey
RLQJGAUFWKPWTJ-WSIYXSMXSA-N
Compound name
(E)-2-cyano-3-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.9987 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.00598 196.3
[M+Na]+ 382.98792 203.5
[M-H]- 358.99142 200.2
[M+NH4]+ 378.03252 206.6
[M+K]+ 398.96186 193.5
[M+H-H2O]+ 342.99596 186.4
[M+HCOO]- 404.99690 203.3
[M+CH3COO]- 419.01255 214.1
[M+Na-2H]- 380.97337 192.4
[M]+ 359.99815 187.3
[M]- 359.99925 187.3
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.