CID 3033137

1-naphthaleneacetic acid, 2-(((3,4-dimethylphenyl)amino)thioxomethyl)hydrazide

Structural Information

Molecular Formula
C21H21N3OS
SMILES
CC1=C(C=C(C=C1)NC(=S)NNC(=O)CC2=CC=CC3=CC=CC=C32)C
InChI
InChI=1S/C21H21N3OS/c1-14-10-11-18(12-15(14)2)22-21(26)24-23-20(25)13-17-8-5-7-16-6-3-4-9-19(16)17/h3-12H,13H2,1-2H3,(H,23,25)(H2,22,24,26)
InChIKey
JETHICRWUWALKK-UHFFFAOYSA-N
Compound name
1-(3,4-dimethylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.14053 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.14781 184.9
[M+Na]+ 386.12975 190.2
[M-H]- 362.13325 191.8
[M+NH4]+ 381.17435 198.0
[M+K]+ 402.10369 183.7
[M+H-H2O]+ 346.13779 176.2
[M+HCOO]- 408.13873 202.9
[M+CH3COO]- 422.15438 222.4
[M+Na-2H]- 384.11520 187.7
[M]+ 363.13998 185.1
[M]- 363.14108 185.1
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.