CID 135503455

Nsc634391

Structural Information

Molecular Formula
C14H13N5O6S
SMILES
C=CCN=C1NC(=O)C(S1)CC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H13N5O6S/c1-2-5-15-14-17-13(21)11(26-14)7-12(20)16-9-4-3-8(18(22)23)6-10(9)19(24)25/h2-4,6,11H,1,5,7H2,(H,16,20)(H,15,17,21)
InChIKey
FZUBGBXCQZNUDI-UHFFFAOYSA-N
Compound name
N-(2,4-dinitrophenyl)-2-(4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.05865 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.06593 183.5
[M+Na]+ 402.04787 185.3
[M-H]- 378.05137 188.2
[M+NH4]+ 397.09247 192.4
[M+K]+ 418.02181 172.5
[M+H-H2O]+ 362.05591 183.4
[M+HCOO]- 424.05685 201.9
[M+CH3COO]- 438.07250 205.8
[M+Na-2H]- 400.03332 187.3
[M]+ 379.05810 177.7
[M]- 379.05920 177.7
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.