CID 3033135

1-naphthaleneacetic acid, 2-(((3-methylphenyl)amino)thioxomethyl)hydrazide

Structural Information

Molecular Formula
C20H19N3OS
SMILES
CC1=CC(=CC=C1)NC(=S)NNC(=O)CC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C20H19N3OS/c1-14-6-4-10-17(12-14)21-20(25)23-22-19(24)13-16-9-5-8-15-7-2-3-11-18(15)16/h2-12H,13H2,1H3,(H,22,24)(H2,21,23,25)
InChIKey
FWBHNHYAMNRNMG-UHFFFAOYSA-N
Compound name
1-(3-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.12488 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.13216 179.7
[M+Na]+ 372.11410 184.7
[M-H]- 348.11760 186.6
[M+NH4]+ 367.15870 193.2
[M+K]+ 388.08804 178.4
[M+H-H2O]+ 332.12214 171.1
[M+HCOO]- 394.12308 198.3
[M+CH3COO]- 408.13873 218.2
[M+Na-2H]- 370.09955 183.9
[M]+ 349.12433 179.2
[M]- 349.12543 179.2
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.