CID 23654072

Schembl4207494

Structural Information

Molecular Formula
C17H11FN2O2S
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)CSC3=NC4=C(N3)C=C(C=C4)F
InChI
InChI=1S/C17H11FN2O2S/c18-12-5-6-13-14(8-12)20-17(19-13)23-9-11-7-10-3-1-2-4-15(10)22-16(11)21/h1-8H,9H2,(H,19,20)
InChIKey
XZMOQLDVCNJSOM-UHFFFAOYSA-N
Compound name
3-[(6-fluoro-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

326.05252 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.05980 170.0
[M+Na]+ 349.04174 183.4
[M-H]- 325.04524 175.6
[M+NH4]+ 344.08634 184.5
[M+K]+ 365.01568 176.8
[M+H-H2O]+ 309.04978 161.8
[M+HCOO]- 371.05072 185.1
[M+CH3COO]- 385.06637 182.1
[M+Na-2H]- 347.02719 174.6
[M]+ 326.05197 175.1
[M]- 326.05307 175.1
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.