CID 3050190

Brn 2183233

Structural Information

Molecular Formula
C20H32N2O4S
SMILES
CCCCCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC(=C1)C(C)C
InChI
InChI=1S/C20H32N2O4S/c1-6-7-8-9-10-14-25-19(23)21(4)27-22(5)20(24)26-18-13-11-12-17(15-18)16(2)3/h11-13,15-16H,6-10,14H2,1-5H3
InChIKey
NLMPLIZYNWJNMX-UHFFFAOYSA-N
Compound name
(3-propan-2-ylphenyl) N-[heptoxycarbonyl(methyl)amino]sulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.20828 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.21556 200.4
[M+Na]+ 419.19750 201.8
[M-H]- 395.20100 205.1
[M+NH4]+ 414.24210 212.5
[M+K]+ 435.17144 201.5
[M+H-H2O]+ 379.20554 191.2
[M+HCOO]- 441.20648 216.9
[M+CH3COO]- 455.22213 231.8
[M+Na-2H]- 417.18295 195.7
[M]+ 396.20773 209.8
[M]- 396.20883 209.8
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.