CID 693369

2-((2-methylphenoxy)acetyl)-n-phenylhydrazinecarbothioamide

Structural Information

Molecular Formula
C16H17N3O2S
SMILES
CC1=CC=CC=C1OCC(=O)NNC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C16H17N3O2S/c1-12-7-5-6-10-14(12)21-11-15(20)18-19-16(22)17-13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,18,20)(H2,17,19,22)
InChIKey
FNUWAPZBHWSEAC-UHFFFAOYSA-N
Compound name
1-[[2-(2-methylphenoxy)acetyl]amino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.10416 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11144 172.0
[M+Na]+ 338.09338 176.2
[M-H]- 314.09688 178.1
[M+NH4]+ 333.13798 185.6
[M+K]+ 354.06732 171.6
[M+H-H2O]+ 298.10142 163.2
[M+HCOO]- 360.10236 192.2
[M+CH3COO]- 374.11801 209.5
[M+Na-2H]- 336.07883 175.0
[M]+ 315.10361 172.0
[M]- 315.10471 172.0
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.