CID 379088

Nsc663301

Structural Information

Molecular Formula
C13H10OS2
SMILES
C1=CC=C2C(=C1)C=C(S2)C(C3=CC=CS3)O
InChI
InChI=1S/C13H10OS2/c14-13(11-6-3-7-15-11)12-8-9-4-1-2-5-10(9)16-12/h1-8,13-14H
InChIKey
LTSRADGWEZKGIB-UHFFFAOYSA-N
Compound name
1-benzothiophen-2-yl(thiophen-2-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.0173 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.02458 152.8
[M+Na]+ 269.00652 164.2
[M-H]- 245.01002 160.6
[M+NH4]+ 264.05112 175.5
[M+K]+ 284.98046 159.1
[M+H-H2O]+ 229.01456 149.0
[M+HCOO]- 291.01550 168.1
[M+CH3COO]- 305.03115 166.6
[M+Na-2H]- 266.99197 153.3
[M]+ 246.01675 157.3
[M]- 246.01785 157.3
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

No patent data available for this compound.