CID 135442867

Nsc659987

Structural Information

Molecular Formula
C15H16ClN3O2S
SMILES
C/C(=C(\C=N\C(=S)NCC=C)/C(=O)NC1=CC=C(C=C1)Cl)/O
InChI
InChI=1S/C15H16ClN3O2S/c1-3-8-17-15(22)18-9-13(10(2)20)14(21)19-12-6-4-11(16)5-7-12/h3-7,9,20H,1,8H2,2H3,(H,17,22)(H,19,21)/b13-10-,18-9+
InChIKey
YDWXYMDZFXUYMY-CVACUKRNSA-N
Compound name
(Z)-N-(4-chlorophenyl)-3-hydroxy-2-[(E)-prop-2-enylcarbamothioyliminomethyl]but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.0652 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.07248 179.2
[M+Na]+ 360.05442 183.3
[M-H]- 336.05792 182.1
[M+NH4]+ 355.09902 192.9
[M+K]+ 376.02836 177.0
[M+H-H2O]+ 320.06246 172.7
[M+HCOO]- 382.06340 192.1
[M+CH3COO]- 396.07905 213.0
[M+Na-2H]- 358.03987 176.9
[M]+ 337.06465 180.0
[M]- 337.06575 180.0
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.