CID 5029806

N-benzyl-2-(phenoxyacetyl)hydrazinecarbothioamide

Structural Information

Molecular Formula
C16H17N3O2S
SMILES
C1=CC=C(C=C1)CNC(=S)NNC(=O)COC2=CC=CC=C2
InChI
InChI=1S/C16H17N3O2S/c20-15(12-21-14-9-5-2-6-10-14)18-19-16(22)17-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,20)(H2,17,19,22)
InChIKey
ALQWOGSGGAUIDV-UHFFFAOYSA-N
Compound name
1-benzyl-3-[(2-phenoxyacetyl)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.10416 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11144 171.3
[M+Na]+ 338.09338 174.7
[M-H]- 314.09688 177.0
[M+NH4]+ 333.13798 184.6
[M+K]+ 354.06732 170.0
[M+H-H2O]+ 298.10142 162.4
[M+HCOO]- 360.10236 191.5
[M+CH3COO]- 374.11801 208.3
[M+Na-2H]- 336.07883 175.1
[M]+ 315.10361 170.9
[M]- 315.10471 170.9
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.