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]+ 346.121996 179.8
[M+Na]+ 368.103938 184.1
[M-H]- 344.107444 186.0
[M+NH4]+ 363.148543 192.3
[M+K]+ 384.077878 180.0
[M+H-H2O]+ 328.111980 170.7
[M+HCOO]- 390.112921 199.7
[M+CH3COO]- 404.128571 215.9
[M+Na-2H]- 366.089386 181.7
[M]+ 345.11417142 181.9
[M]- 345.11526858 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.