CID 3050184

Brn 2186387

Structural Information

Molecular Formula
C20H32N2O5S
SMILES
CCCCCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC=C1OC(C)C
InChI
InChI=1S/C20H32N2O5S/c1-6-7-8-9-12-15-25-19(23)21(4)28-22(5)20(24)27-18-14-11-10-13-17(18)26-16(2)3/h10-11,13-14,16H,6-9,12,15H2,1-5H3
InChIKey
GQLOEJWAVDTGNR-UHFFFAOYSA-N
Compound name
(2-propan-2-yloxyphenyl) N-[heptoxycarbonyl(methyl)amino]sulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.2032 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.21048 203.2
[M+Na]+ 435.19242 204.3
[M-H]- 411.19592 207.8
[M+NH4]+ 430.23702 214.4
[M+K]+ 451.16636 204.7
[M+H-H2O]+ 395.20046 193.7
[M+HCOO]- 457.20140 219.9
[M+CH3COO]- 471.21705 233.8
[M+Na-2H]- 433.17787 198.8
[M]+ 412.20265 213.9
[M]- 412.20375 213.9
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.