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

literature stripe

Patent stripe

patents stripe