CID 3003002

Gp66

Structural Information

Molecular Formula
C15H12F2N2OS
SMILES
COC1=CC2=C(C=C1)NC(=S)N2CC3=C(C=CC=C3F)F
InChI
InChI=1S/C15H12F2N2OS/c1-20-9-5-6-13-14(7-9)19(15(21)18-13)8-10-11(16)3-2-4-12(10)17/h2-7H,8H2,1H3,(H,18,21)
InChIKey
LMVLUFRMKRJBLQ-UHFFFAOYSA-N
Compound name
3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-benzimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

306.06384 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.07112 164.2
[M+Na]+ 329.05306 177.9
[M-H]- 305.05656 167.1
[M+NH4]+ 324.09766 180.3
[M+K]+ 345.02700 170.0
[M+H-H2O]+ 289.06110 155.4
[M+HCOO]- 351.06204 179.6
[M+CH3COO]- 365.07769 176.3
[M+Na-2H]- 327.03851 165.0
[M]+ 306.06329 167.2
[M]- 306.06439 167.2
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.