CID 3063708

101516-99-8

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]+ 327.137316 176.2
[M+Na]+ 349.119258 180.1
[M-H]- 325.122764 177.6
[M+NH4]+ 344.163863 189.4
[M+K]+ 365.093198 176.6
[M+H-H2O]+ 309.127300 168.4
[M+HCOO]- 371.128241 192.9
[M+CH3COO]- 385.143891 209.3
[M+Na-2H]- 347.104706 175.3
[M]+ 326.12949142 180.4
[M]- 326.13058858 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.