CID 9607057

4-(2-((ethylamino)carbothioyl)carbohydrazonoyl)phenyl 2-methylbenzoate

Structural Information

Molecular Formula
C18H19N3O2S
SMILES
CCNC(=S)N/N=C/C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2C
InChI
InChI=1S/C18H19N3O2S/c1-3-19-18(24)21-20-12-14-8-10-15(11-9-14)23-17(22)16-7-5-4-6-13(16)2/h4-12H,3H2,1-2H3,(H2,19,21,24)/b20-12+
InChIKey
VKWDTARLSGRUHY-UDWIEESQSA-N
Compound name
[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.1198 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.127076 181.0
[M+Na]+ 364.109018 185.9
[M-H]- 340.112524 188.5
[M+NH4]+ 359.153623 194.4
[M+K]+ 380.082958 181.1
[M+H-H2O]+ 324.117060 171.7
[M+HCOO]- 386.118001 202.1
[M+CH3COO]- 400.133651 218.2
[M+Na-2H]- 362.094466 182.5
[M]+ 341.11925142 183.1
[M]- 341.12034858 183.1
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.