CID 6264318

1-(4-acetamidobenzylidene)-4-phenyl-3-thiosemicarrbazide

Structural Information

Molecular Formula
C16H16N4OS
SMILES
CC(=O)NC1=CC=C(C=C1)/C=N\NC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C16H16N4OS/c1-12(21)18-15-9-7-13(8-10-15)11-17-20-16(22)19-14-5-3-2-4-6-14/h2-11H,1H3,(H,18,21)(H2,19,20,22)/b17-11-
InChIKey
NKEZWLLPILNVMR-BOPFTXTBSA-N
Compound name
N-[4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.1045 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.111776 171.4
[M+Na]+ 335.093718 175.7
[M-H]- 311.097224 178.8
[M+NH4]+ 330.138323 185.4
[M+K]+ 351.067658 170.6
[M+H-H2O]+ 295.101760 162.2
[M+HCOO]- 357.102701 193.9
[M+CH3COO]- 371.118351 214.1
[M+Na-2H]- 333.079166 175.2
[M]+ 312.10395142 170.4
[M]- 312.10504858 170.4
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.