CID 379090

Nsc663303

Structural Information

Molecular Formula
C17H12O2S
SMILES
C1=CC=C2C(=C1)C=C(O2)C(C3=CC4=CC=CC=C4S3)O
InChI
InChI=1S/C17H12O2S/c18-17(14-9-11-5-1-3-7-13(11)19-14)16-10-12-6-2-4-8-15(12)20-16/h1-10,17-18H
InChIKey
CDNGXHKBOAKLEQ-UHFFFAOYSA-N
Compound name
1-benzofuran-2-yl(1-benzothiophen-2-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.0558 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.06308 161.1
[M+Na]+ 303.04502 173.3
[M-H]- 279.04852 171.2
[M+NH4]+ 298.08962 181.9
[M+K]+ 319.01896 169.2
[M+H-H2O]+ 263.05306 156.9
[M+HCOO]- 325.05400 181.1
[M+CH3COO]- 339.06965 175.4
[M+Na-2H]- 301.03047 165.1
[M]+ 280.05525 168.1
[M]- 280.05635 168.1
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.