CID 3059811

77267-56-2

Structural Information

Molecular Formula
C18H19NO4S2
SMILES
CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)S(=O)SC3=CC=CC=C3)C
InChI
InChI=1S/C18H19NO4S2/c1-18(2)12-13-8-7-11-15(16(13)23-18)22-17(20)19(3)25(21)24-14-9-5-4-6-10-14/h4-11H,12H2,1-3H3
InChIKey
BXBLSVRYLBQPKK-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-phenylsulfanylsulfinylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

377.07556 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.08284 185.7
[M+Na]+ 400.06478 192.7
[M-H]- 376.06828 194.7
[M+NH4]+ 395.10938 202.0
[M+K]+ 416.03872 190.9
[M+H-H2O]+ 360.07282 179.9
[M+HCOO]- 422.07376 197.3
[M+CH3COO]- 436.08941 216.8
[M+Na-2H]- 398.05023 187.1
[M]+ 377.07501 193.1
[M]- 377.07611 193.1
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