CID 53633

Carbamic acid, ((butylthio)sulfinyl)methyl-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester

Structural Information

Molecular Formula
C16H23NO4S2
SMILES
CCCCSS(=O)CNC(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C16H23NO4S2/c1-4-5-9-22-23(19)11-17-15(18)20-13-8-6-7-12-10-16(2,3)21-14(12)13/h6-8H,4-5,9-11H2,1-3H3,(H,17,18)
InChIKey
SXBNYFDZSDKILD-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(butylsulfanylsulfinylmethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.10684 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.11412 181.0
[M+Na]+ 380.09606 188.3
[M+NH4]+ 375.14066 188.9
[M+K]+ 396.07000 179.7
[M-H]- 356.09956 182.7
[M+Na-2H]- 378.08151 183.3
[M]+ 357.10629 183.3
[M]- 357.10739 183.3
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.