CID 47767

Brn 2174977

Structural Information

Molecular Formula
C17H26N2O4S
SMILES
CCCCOC(=O)NCSCNC(=O)OC1=CC=CC(=C1)C(C)C
InChI
InChI=1S/C17H26N2O4S/c1-4-5-9-22-16(20)18-11-24-12-19-17(21)23-15-8-6-7-14(10-15)13(2)3/h6-8,10,13H,4-5,9,11-12H2,1-3H3,(H,18,20)(H,19,21)
InChIKey
JPSPJPKEVNIZKZ-UHFFFAOYSA-N
Compound name
(3-propan-2-ylphenyl) N-[(butoxycarbonylamino)methylsulfanylmethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.16132 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.16860 186.1
[M+Na]+ 377.15054 188.5
[M-H]- 353.15404 188.4
[M+NH4]+ 372.19514 198.6
[M+K]+ 393.12448 186.0
[M+H-H2O]+ 337.15858 177.6
[M+HCOO]- 399.15952 202.7
[M+CH3COO]- 413.17517 216.5
[M+Na-2H]- 375.13599 184.2
[M]+ 354.16077 191.8
[M]- 354.16187 191.8
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.