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 176.2
[M+Na]+ 349.11926 180.1
[M-H]- 325.12276 177.6
[M+NH4]+ 344.16386 189.4
[M+K]+ 365.09320 176.6
[M+H-H2O]+ 309.12730 168.4
[M+HCOO]- 371.12824 192.9
[M+CH3COO]- 385.14389 209.3
[M+Na-2H]- 347.10471 175.3
[M]+ 326.12949 180.4
[M]- 326.13059 180.4
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.