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]+ 316.111436 172.0
[M+Na]+ 338.093378 176.2
[M-H]- 314.096884 178.1
[M+NH4]+ 333.137983 185.6
[M+K]+ 354.067318 171.6
[M+H-H2O]+ 298.101420 163.2
[M+HCOO]- 360.102361 192.2
[M+CH3COO]- 374.118011 209.5
[M+Na-2H]- 336.078826 175.0
[M]+ 315.10361142 172.0
[M]- 315.10470858 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.