CID 457223

2-(5-benzodioxolyl)-benzo[b]thiophene

Structural Information

Molecular Formula
C16H12O3S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=C(C4=CC=CC=C4S3)CO
InChI
InChI=1S/C16H12O3S/c17-8-12-11-3-1-2-4-15(11)20-16(12)10-5-6-13-14(7-10)19-9-18-13/h1-7,17H,8-9H2
InChIKey
QZJTYPMMHFZQDC-UHFFFAOYSA-N
Compound name
[2-(1,3-benzodioxol-5-yl)-1-benzothiophen-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.05072 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.05800 159.6
[M+Na]+ 307.03994 171.5
[M-H]- 283.04344 170.0
[M+NH4]+ 302.08454 179.2
[M+K]+ 323.01388 169.0
[M+H-H2O]+ 267.04798 156.1
[M+HCOO]- 329.04892 177.7
[M+CH3COO]- 343.06457 173.9
[M+Na-2H]- 305.02539 163.6
[M]+ 284.05017 166.5
[M]- 284.05127 166.5
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.