CID 3039471

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

Structural Information

Molecular Formula
C16H23NO3S
SMILES
CCCCSN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C16H23NO3S/c1-5-6-10-21-17(4)15(18)19-13-9-7-8-12-11-16(2,3)20-14(12)13/h7-9H,5-6,10-11H2,1-4H3
InChIKey
BIJMXDNSESMDDR-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-butylsulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.13986 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.14714 172.8
[M+Na]+ 332.12908 179.7
[M-H]- 308.13258 179.1
[M+NH4]+ 327.17368 192.5
[M+K]+ 348.10302 179.0
[M+H-H2O]+ 292.13712 167.4
[M+HCOO]- 354.13806 189.5
[M+CH3COO]- 368.15371 208.6
[M+Na-2H]- 330.11453 174.2
[M]+ 309.13931 180.8
[M]- 309.14041 180.8
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.