CID 117494

25451-06-3

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]+ 355.168596 185.9
[M+Na]+ 377.150538 188.8
[M-H]- 353.154044 187.2
[M+NH4]+ 372.195143 197.9
[M+K]+ 393.124478 185.6
[M+H-H2O]+ 337.158580 177.9
[M+HCOO]- 399.159521 200.8
[M+CH3COO]- 413.175171 216.2
[M+Na-2H]- 375.135986 184.2
[M]+ 354.16077142 189.9
[M]- 354.16186858 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.