CID 117494

Brn 3067943

Structural Information

Molecular Formula
C17H26N2O4S
SMILES
CCCCSC1=CC=C(C=C1)C(CC)(COC(=O)N)COC(=O)N
InChI
InChI=1S/C17H26N2O4S/c1-3-5-10-24-14-8-6-13(7-9-14)17(4-2,11-22-15(18)20)12-23-16(19)21/h6-9H,3-5,10-12H2,1-2H3,(H2,18,20)(H2,19,21)
InChIKey
BUHTVBNGCWQMMA-UHFFFAOYSA-N
Compound name
[2-(4-butylsulfanylphenyl)-2-(carbamoyloxymethyl)butyl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.16132 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.16860 185.9
[M+Na]+ 377.15054 188.8
[M-H]- 353.15404 187.2
[M+NH4]+ 372.19514 197.9
[M+K]+ 393.12448 185.6
[M+H-H2O]+ 337.15858 177.9
[M+HCOO]- 399.15952 200.8
[M+CH3COO]- 413.17517 216.2
[M+Na-2H]- 375.13599 184.2
[M]+ 354.16077 189.9
[M]- 354.16187 189.9
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.