CID 5937427

Nsc338624

Structural Information

Molecular Formula
C13H10N2O3S2
SMILES
C1CC1N2C(=O)/C(=C/C3=CC(=CC=C3)[N+](=O)[O-])/SC2=S
InChI
InChI=1S/C13H10N2O3S2/c16-12-11(20-13(19)14(12)9-4-5-9)7-8-2-1-3-10(6-8)15(17)18/h1-3,6-7,9H,4-5H2/b11-7-
InChIKey
XZPDBQCMRBOOJR-XFFZJAGNSA-N
Compound name
(5Z)-3-cyclopropyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.01328 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.02056 157.5
[M+Na]+ 329.00250 166.2
[M-H]- 305.00600 166.1
[M+NH4]+ 324.04710 168.0
[M+K]+ 344.97644 155.1
[M+H-H2O]+ 289.01054 155.2
[M+HCOO]- 351.01148 170.4
[M+CH3COO]- 365.02713 196.5
[M+Na-2H]- 326.98795 157.4
[M]+ 306.01273 157.3
[M]- 306.01383 157.3
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.