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

literature stripe

Patent stripe

patents stripe