CID 3009072

Isopropyl 3-[(4-methoxyphenyl)carbamothioylamino]propanoate

Structural Information

Molecular Formula
C14H20N2O3S
SMILES
CC(C)OC(=O)CCNC(=S)NC1=CC=C(C=C1)OC
InChI
InChI=1S/C14H20N2O3S/c1-10(2)19-13(17)8-9-15-14(20)16-11-4-6-12(18-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H2,15,16,20)
InChIKey
RZZLPPOEVVACOT-UHFFFAOYSA-N
Compound name
propan-2-yl 3-[(4-methoxyphenyl)carbamothioylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.11948 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.12676 169.9
[M+Na]+ 319.10870 173.8
[M-H]- 295.11220 172.8
[M+NH4]+ 314.15330 184.9
[M+K]+ 335.08264 171.4
[M+H-H2O]+ 279.11674 162.2
[M+HCOO]- 341.11768 187.3
[M+CH3COO]- 355.13333 206.1
[M+Na-2H]- 317.09415 169.2
[M]+ 296.11893 173.3
[M]- 296.12003 173.3
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

No patent data available for this compound.