CID 3059812

2,3-dihydro-2,2-dimethylbenzofuranyl-7-(methyl)(4-t-butylphenylthiosulfinyl)carbamate

Structural Information

Molecular Formula
C22H27NO4S2
SMILES
CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)S(=O)SC3=CC=C(C=C3)C(C)(C)C)C
InChI
InChI=1S/C22H27NO4S2/c1-21(2,3)16-10-12-17(13-11-16)28-29(25)23(6)20(24)26-18-9-7-8-15-14-22(4,5)27-19(15)18/h7-13H,14H2,1-6H3
InChIKey
QKXBMAMUCIRZJC-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(4-tert-butylphenyl)sulfanylsulfinyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

433.13815 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.14543 202.1
[M+Na]+ 456.12737 208.2
[M-H]- 432.13087 210.7
[M+NH4]+ 451.17197 216.4
[M+K]+ 472.10131 206.4
[M+H-H2O]+ 416.13541 196.5
[M+HCOO]- 478.13635 210.8
[M+CH3COO]- 492.15200 229.3
[M+Na-2H]- 454.11282 202.7
[M]+ 433.13760 210.6
[M]- 433.13870 210.6
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