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]+ 342.12708 181.0
[M+Na]+ 364.10902 185.9
[M-H]- 340.11252 188.5
[M+NH4]+ 359.15362 194.4
[M+K]+ 380.08296 181.1
[M+H-H2O]+ 324.11706 171.7
[M+HCOO]- 386.11800 202.1
[M+CH3COO]- 400.13365 218.2
[M+Na-2H]- 362.09447 182.5
[M]+ 341.11925 183.1
[M]- 341.12035 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.