CID 49772000

Schembl4211861

Structural Information

Molecular Formula
C18H13FN2O3S
SMILES
COC1=CC=CC2=C1OC(=O)C(=C2)CSC3=NC4=C(N3)C=C(C=C4)F
InChI
InChI=1S/C18H13FN2O3S/c1-23-15-4-2-3-10-7-11(17(22)24-16(10)15)9-25-18-20-13-6-5-12(19)8-14(13)21-18/h2-8H,9H2,1H3,(H,20,21)
InChIKey
FBIMXELYCLTOAU-UHFFFAOYSA-N
Compound name
3-[(6-fluoro-1H-benzimidazol-2-yl)sulfanylmethyl]-8-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

356.06308 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.07036 178.6
[M+Na]+ 379.05230 192.0
[M-H]- 355.05580 184.3
[M+NH4]+ 374.09690 192.0
[M+K]+ 395.02624 185.9
[M+H-H2O]+ 339.06034 170.1
[M+HCOO]- 401.06128 193.4
[M+CH3COO]- 415.07693 190.2
[M+Na-2H]- 377.03775 182.1
[M]+ 356.06253 185.7
[M]- 356.06363 185.7
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.