CID 2325

Benoxathian

Structural Information

Molecular Formula
C19H23NO4S
SMILES
COC1=C(C(=CC=C1)OC)OCCNCC2CSC3=CC=CC=C3O2
InChI
InChI=1S/C19H23NO4S/c1-21-16-7-5-8-17(22-2)19(16)23-11-10-20-12-14-13-25-18-9-4-3-6-15(18)24-14/h3-9,14,20H,10-13H2,1-2H3
InChIKey
QAUVAHYHKLRJCQ-UHFFFAOYSA-N
Compound name
N-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

63
References

189
Patents

361.13477 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.14205 181.9
[M+Na]+ 384.12399 187.3
[M-H]- 360.12749 189.2
[M+NH4]+ 379.16859 194.3
[M+K]+ 400.09793 184.6
[M+H-H2O]+ 344.13203 173.1
[M+HCOO]- 406.13297 197.5
[M+CH3COO]- 420.14862 215.6
[M+Na-2H]- 382.10944 185.7
[M]+ 361.13422 187.6
[M]- 361.13532 187.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe