CID 55526

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

Structural Information

Molecular Formula
C20H31NO4S
SMILES
CCCCCCCCOSN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
InChI
InChI=1S/C20H31NO4S/c1-5-6-7-8-9-10-14-23-26-21(4)19(22)24-17-13-11-12-16-15-20(2,3)25-18(16)17/h11-13H,5-10,14-15H2,1-4H3
InChIKey
HDTZMSVDRXFGIH-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-octoxysulfanylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

381.1974 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.20468 193.9
[M+Na]+ 404.18662 198.6
[M-H]- 380.19012 199.1
[M+NH4]+ 399.23122 210.3
[M+K]+ 420.16056 197.7
[M+H-H2O]+ 364.19466 187.5
[M+HCOO]- 426.19560 209.3
[M+CH3COO]- 440.21125 222.4
[M+Na-2H]- 402.17207 193.6
[M]+ 381.19685 204.6
[M]- 381.19795 204.6
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

patents stripe