CID 9574746

Chembl3403647

Structural Information

Molecular Formula
C18H19N3O2S
SMILES
C/C(=N\NC(=S)N)/CCC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H19N3O2S/c1-13(20-21-18(19)24)7-8-14-9-11-16(12-10-14)23-17(22)15-5-3-2-4-6-15/h2-6,9-12H,7-8H2,1H3,(H3,19,21,24)/b20-13+
InChIKey
MTZHHTFDRTWZOI-DEDYPNTBSA-N
Compound name
[4-[(3E)-3-(carbamothioylhydrazinylidene)butyl]phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

341.1198 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.12708 181.3
[M+Na]+ 364.10902 184.9
[M-H]- 340.11252 187.9
[M+NH4]+ 359.15362 194.0
[M+K]+ 380.08296 180.3
[M+H-H2O]+ 324.11706 172.0
[M+HCOO]- 386.11800 200.7
[M+CH3COO]- 400.13365 218.0
[M+Na-2H]- 362.09447 181.5
[M]+ 341.11925 181.6
[M]- 341.12035 181.6
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.