CID 135442868

Nsc659990

Structural Information

Molecular Formula
C18H16ClN3O2S
SMILES
C/C(=C(\C=N\C(=S)NC1=CC=CC=C1)/C(=O)NC2=CC=C(C=C2)Cl)/O
InChI
InChI=1S/C18H16ClN3O2S/c1-12(23)16(17(24)21-15-9-7-13(19)8-10-15)11-20-18(25)22-14-5-3-2-4-6-14/h2-11,23H,1H3,(H,21,24)(H,22,25)/b16-12-,20-11+
InChIKey
LWEHDMBKWXKMOE-UVDDUVHJSA-N
Compound name
(Z)-N-(4-chlorophenyl)-3-hydroxy-2-[(E)-phenylcarbamothioyliminomethyl]but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.0652 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.07248 186.8
[M+Na]+ 396.05442 190.8
[M-H]- 372.05792 192.8
[M+NH4]+ 391.09902 198.7
[M+K]+ 412.02836 184.2
[M+H-H2O]+ 356.06246 179.3
[M+HCOO]- 418.06340 200.2
[M+CH3COO]- 432.07905 218.6
[M+Na-2H]- 394.03987 186.2
[M]+ 373.06465 187.3
[M]- 373.06575 187.3
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.