CID 3039472

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

Structural Information

Molecular Formula
C24H39NO3S
SMILES
CCCCCCCCCCCCSN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C24H39NO3S/c1-5-6-7-8-9-10-11-12-13-14-18-29-25(4)23(26)27-21-17-15-16-20-19-24(2,3)28-22(20)21/h15-17H,5-14,18-19H2,1-4H3
InChIKey
XGKJBVYASRHVAC-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-dodecylsulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.26508 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.27236 208.6
[M+Na]+ 444.25430 211.8
[M-H]- 420.25780 213.1
[M+NH4]+ 439.29890 223.5
[M+K]+ 460.22824 209.3
[M+H-H2O]+ 404.26234 201.7
[M+HCOO]- 466.26328 222.5
[M+CH3COO]- 480.27893 232.0
[M+Na-2H]- 442.23975 206.0
[M]+ 421.26453 219.2
[M]- 421.26563 219.2
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.