CID 720694

N-benzyl-2-(3,4-dimethoxybenzoyl)hydrazinecarbothioamide

Structural Information

Molecular Formula
C17H19N3O3S
SMILES
COC1=C(C=C(C=C1)C(=O)NNC(=S)NCC2=CC=CC=C2)OC
InChI
InChI=1S/C17H19N3O3S/c1-22-14-9-8-13(10-15(14)23-2)16(21)19-20-17(24)18-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,19,21)(H2,18,20,24)
InChIKey
ABBDYGNALLZFNP-UHFFFAOYSA-N
Compound name
1-benzyl-3-[(3,4-dimethoxybenzoyl)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.11472 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.12200 179.8
[M+Na]+ 368.10394 184.1
[M-H]- 344.10744 186.0
[M+NH4]+ 363.14854 192.3
[M+K]+ 384.07788 180.0
[M+H-H2O]+ 328.11198 170.7
[M+HCOO]- 390.11292 199.7
[M+CH3COO]- 404.12857 215.9
[M+Na-2H]- 366.08939 181.7
[M]+ 345.11417 181.9
[M]- 345.11527 181.9
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.