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]+ 355.168596 186.1
[M+Na]+ 377.150538 188.5
[M-H]- 353.154044 188.4
[M+NH4]+ 372.195143 198.6
[M+K]+ 393.124478 186.0
[M+H-H2O]+ 337.158580 177.6
[M+HCOO]- 399.159521 202.7
[M+CH3COO]- 413.175171 216.5
[M+Na-2H]- 375.135986 184.2
[M]+ 354.16077142 191.8
[M]- 354.16186858 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.