CID 39678

Brn 1400263

Structural Information

Molecular Formula
C19H21NO4S
SMILES
CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SC3=CC=C(C=C3)OC)C
InChI
InChI=1S/C19H21NO4S/c1-19(2)12-13-6-5-7-16(17(13)24-19)23-18(21)20(3)25-15-10-8-14(22-4)9-11-15/h5-11H,12H2,1-4H3
InChIKey
ZTWQRJRDZNARHT-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(4-methoxyphenyl)sulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

359.11914 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.12642 183.9
[M+Na]+ 382.10836 191.6
[M-H]- 358.11186 193.8
[M+NH4]+ 377.15296 201.3
[M+K]+ 398.08230 190.6
[M+H-H2O]+ 342.11640 177.3
[M+HCOO]- 404.11734 201.4
[M+CH3COO]- 418.13299 216.7
[M+Na-2H]- 380.09381 185.7
[M]+ 359.11859 192.3
[M]- 359.11969 192.3
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