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]+ 313.11178 171.4
[M+Na]+ 335.09372 175.7
[M-H]- 311.09722 178.8
[M+NH4]+ 330.13832 185.4
[M+K]+ 351.06766 170.6
[M+H-H2O]+ 295.10176 162.2
[M+HCOO]- 357.10270 193.9
[M+CH3COO]- 371.11835 214.1
[M+Na-2H]- 333.07917 175.2
[M]+ 312.10395 170.4
[M]- 312.10505 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.