CID 3024689

96804-66-9

Structural Information

Molecular Formula
C14H21N3O2S
SMILES
CCOC(=O)CCN(C(=S)NC1=CC=CC=C1)N(C)C
InChI
InChI=1S/C14H21N3O2S/c1-4-19-13(18)10-11-17(16(2)3)14(20)15-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,15,20)
InChIKey
JJYYSFZGZQNDPA-UHFFFAOYSA-N
Compound name
ethyl 3-[dimethylamino(phenylcarbamothioyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

295.13544 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.14272 171.5
[M+Na]+ 318.12466 174.3
[M-H]- 294.12816 176.9
[M+NH4]+ 313.16926 187.2
[M+K]+ 334.09860 173.6
[M+H-H2O]+ 278.13270 162.8
[M+HCOO]- 340.13364 191.5
[M+CH3COO]- 354.14929 213.8
[M+Na-2H]- 316.11011 171.5
[M]+ 295.13489 175.3
[M]- 295.13599 175.3
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