CID 457215

2-(5-benzodioxolyl)-2,3- dihydrobenzo[b]thiophene

Structural Information

Molecular Formula
C16H14O3S
SMILES
C1OC2=C(O1)C=C(C=C2)C3C(C4=CC=CC=C4S3)CO
InChI
InChI=1S/C16H14O3S/c17-8-12-11-3-1-2-4-15(11)20-16(12)10-5-6-13-14(7-10)19-9-18-13/h1-7,12,16-17H,8-9H2
InChIKey
PGGROEUIFFBULR-UHFFFAOYSA-N
Compound name
[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1-benzothiophen-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.06638 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.07366 160.9
[M+Na]+ 309.05560 170.7
[M-H]- 285.05910 170.4
[M+NH4]+ 304.10020 180.2
[M+K]+ 325.02954 168.5
[M+H-H2O]+ 269.06364 157.5
[M+HCOO]- 331.06458 176.1
[M+CH3COO]- 345.08023 174.1
[M+Na-2H]- 307.04105 163.2
[M]+ 286.06583 165.0
[M]- 286.06693 165.0
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.