CID 3063708

Glycine, n-(vanillylthiocarbamoyl)-, butyl ester

Structural Information

Molecular Formula
C15H22N2O4S
SMILES
CCCCOC(=O)CNC(=S)NCC1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C15H22N2O4S/c1-3-4-7-21-14(19)10-17-15(22)16-9-11-5-6-12(18)13(8-11)20-2/h5-6,8,18H,3-4,7,9-10H2,1-2H3,(H2,16,17,22)
InChIKey
COVOCBUNANFHCK-UHFFFAOYSA-N
Compound name
butyl 2-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.13004 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.13732 177.0
[M+Na]+ 349.11926 184.1
[M+NH4]+ 344.16386 181.9
[M+K]+ 365.09320 177.7
[M-H]- 325.12276 177.2
[M+Na-2H]- 347.10471 179.1
[M]+ 326.12949 178.0
[M]- 326.13059 178.0
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.