CID 13670227

Propanoic acid, 3-(2,2-dimethyl-1-((phenylamino)thioxomethyl)hydrazino)-, octyl ester

Structural Information

Molecular Formula
C20H33N3O2S
SMILES
CCCCCCCCOC(=O)CCN(C(=S)NC1=CC=CC=C1)N(C)C
InChI
InChI=1S/C20H33N3O2S/c1-4-5-6-7-8-12-17-25-19(24)15-16-23(22(2)3)20(26)21-18-13-10-9-11-14-18/h9-11,13-14H,4-8,12,15-17H2,1-3H3,(H,21,26)
InChIKey
KJCBBWCGWBSVOC-UHFFFAOYSA-N
Compound name
octyl 3-[dimethylamino(phenylcarbamothioyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

379.22934 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.23662 197.8
[M+Na]+ 402.21856 198.0
[M-H]- 378.22206 201.9
[M+NH4]+ 397.26316 210.0
[M+K]+ 418.19250 195.9
[M+H-H2O]+ 362.22660 187.9
[M+HCOO]- 424.22754 215.8
[M+CH3COO]- 438.24319 231.5
[M+Na-2H]- 400.20401 195.0
[M]+ 379.22879 203.8
[M]- 379.22989 203.8
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

patents stripe