CID 135499442

Nsc659994

Structural Information

Molecular Formula
C14H15ClN4O3S
SMILES
C/C(=C(\C=N\C(=S)NNC(=O)C)/C(=O)NC1=CC=C(C=C1)Cl)/O
InChI
InChI=1S/C14H15ClN4O3S/c1-8(20)12(7-16-14(23)19-18-9(2)21)13(22)17-11-5-3-10(15)4-6-11/h3-7,20H,1-2H3,(H,17,22)(H,18,21)(H,19,23)/b12-8-,16-7+
InChIKey
ZUDSPIHWEDPSCP-COAJZOOHSA-N
Compound name
(Z)-2-[(E)-acetamidocarbamothioyliminomethyl]-N-(4-chlorophenyl)-3-hydroxybut-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.05533 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.06261 182.0
[M+Na]+ 377.04455 185.3
[M-H]- 353.04805 185.1
[M+NH4]+ 372.08915 194.5
[M+K]+ 393.01849 180.6
[M+H-H2O]+ 337.05259 175.3
[M+HCOO]- 399.05353 195.5
[M+CH3COO]- 413.06918 217.3
[M+Na-2H]- 375.03000 180.0
[M]+ 354.05478 182.4
[M]- 354.05588 182.4
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.