CID 3009064

Isopropyl 3-[(3,4-dimethoxyphenyl)carbamothioylamino]propanoate

Structural Information

Molecular Formula
C15H22N2O4S
SMILES
CC(C)OC(=O)CCNC(=S)NC1=CC(=C(C=C1)OC)OC
InChI
InChI=1S/C15H22N2O4S/c1-10(2)21-14(18)7-8-16-15(22)17-11-5-6-12(19-3)13(9-11)20-4/h5-6,9-10H,7-8H2,1-4H3,(H2,16,17,22)
InChIKey
KLYHMJRJZXSEGF-UHFFFAOYSA-N
Compound name
propan-2-yl 3-[(3,4-dimethoxyphenyl)carbamothioylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.13004 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.13732 176.9
[M+Na]+ 349.11926 180.9
[M-H]- 325.12276 179.9
[M+NH4]+ 344.16386 190.7
[M+K]+ 365.09320 178.9
[M+H-H2O]+ 309.12730 168.9
[M+HCOO]- 371.12824 194.0
[M+CH3COO]- 385.14389 212.5
[M+Na-2H]- 347.10471 175.3
[M]+ 326.12949 182.3
[M]- 326.13059 182.3
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.