CID 39696

50539-72-5

Structural Information

Molecular Formula
C21H25NO3S
SMILES
CC(C)C1=CC=CC=C1SN(C)C(=O)OC2=CC=CC3=C2OC(C3)(C)C
InChI
InChI=1S/C21H25NO3S/c1-14(2)16-10-6-7-12-18(16)26-22(5)20(23)24-17-11-8-9-15-13-21(3,4)25-19(15)17/h6-12,14H,13H2,1-5H3
InChIKey
AEMRNFFLKCWSDL-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-(2-propan-2-ylphenyl)sulfanylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

371.15552 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.16280 189.9
[M+Na]+ 394.14474 196.5
[M-H]- 370.14824 199.4
[M+NH4]+ 389.18934 206.7
[M+K]+ 410.11868 195.1
[M+H-H2O]+ 354.15278 183.2
[M+HCOO]- 416.15372 205.4
[M+CH3COO]- 430.16937 221.3
[M+Na-2H]- 392.13019 189.3
[M]+ 371.15497 196.9
[M]- 371.15607 196.9
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