CID 53631

77248-44-3

Structural Information

Molecular Formula
C20H23NO5S
SMILES
CC1=C(C(=CC=C1)C)OS(=O)CNC(=O)OC2=CC=CC3=C2OC(C3)(C)C
InChI
InChI=1S/C20H23NO5S/c1-13-7-5-8-14(2)17(13)26-27(23)12-21-19(22)24-16-10-6-9-15-11-20(3,4)25-18(15)16/h5-10H,11-12H2,1-4H3,(H,21,22)
InChIKey
KJJFKUNWUUREDO-UHFFFAOYSA-N
Compound name
(2,6-dimethylphenyl) [(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonylamino]methanesulfinate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.1297 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.13698 190.4
[M+Na]+ 412.11892 197.9
[M-H]- 388.12242 199.0
[M+NH4]+ 407.16352 205.8
[M+K]+ 428.09286 196.1
[M+H-H2O]+ 372.12696 184.1
[M+HCOO]- 434.12790 206.3
[M+CH3COO]- 448.14355 220.1
[M+Na-2H]- 410.10437 191.1
[M]+ 389.12915 198.5
[M]- 389.13025 198.5
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.