CID 135521388

Nsc659984

Structural Information

Molecular Formula
C14H15N5O5S
SMILES
C/C(=C(/C=N/C(=S)NNC(=O)C)\C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])/O
InChI
InChI=1S/C14H15N5O5S/c1-8(20)12(7-15-14(25)18-17-9(2)21)13(22)16-10-3-5-11(6-4-10)19(23)24/h3-7,20H,1-2H3,(H,16,22)(H,17,21)(H,18,25)/b12-8+,15-7+
InChIKey
PQUWMIBYSROVST-KHERNXDGSA-N
Compound name
(E)-2-[(E)-acetamidocarbamothioyliminomethyl]-3-hydroxy-N-(4-nitrophenyl)but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.07938 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.08666 178.7
[M+Na]+ 388.06860 179.0
[M-H]- 364.07210 181.0
[M+NH4]+ 383.11320 188.2
[M+K]+ 404.04254 172.5
[M+H-H2O]+ 348.07664 174.3
[M+HCOO]- 410.07758 197.2
[M+CH3COO]- 424.09323 213.2
[M+Na-2H]- 386.05405 179.6
[M]+ 365.07883 174.5
[M]- 365.07993 174.5
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.