CID 3059798

77248-39-6

Structural Information

Molecular Formula
C21H32N2O6S
SMILES
CCCCCCCOC(=O)N(C)S(=O)N(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C21H32N2O6S/c1-6-7-8-9-10-14-27-19(24)22(4)30(26)23(5)20(25)28-17-13-11-12-16-15-21(2,3)29-18(16)17/h11-13H,6-10,14-15H2,1-5H3
InChIKey
ASJIELBWKWGADK-UHFFFAOYSA-N
Compound name
heptyl N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylsulfinamoyl]-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.19812 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.20540 206.9
[M+Na]+ 463.18734 209.7
[M-H]- 439.19084 213.3
[M+NH4]+ 458.23194 220.7
[M+K]+ 479.16128 211.4
[M+H-H2O]+ 423.19538 200.4
[M+HCOO]- 485.19632 222.0
[M+CH3COO]- 499.21197 237.0
[M+Na-2H]- 461.17279 205.0
[M]+ 440.19757 218.5
[M]- 440.19867 218.5
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.