CID 3002999

Gp54

Structural Information

Molecular Formula
C15H12F2N2S
SMILES
CC1=CC2=C(C=C1)NC(=S)N2CC3=C(C=CC=C3F)F
InChI
InChI=1S/C15H12F2N2S/c1-9-5-6-13-14(7-9)19(15(20)18-13)8-10-11(16)3-2-4-12(10)17/h2-7H,8H2,1H3,(H,18,20)
InChIKey
VLFVJMNWZDPCHN-UHFFFAOYSA-N
Compound name
3-[(2,6-difluorophenyl)methyl]-5-methyl-1H-benzimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

290.06894 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.07622 160.5
[M+Na]+ 313.05816 174.5
[M-H]- 289.06166 163.5
[M+NH4]+ 308.10276 177.4
[M+K]+ 329.03210 166.0
[M+H-H2O]+ 273.06620 152.0
[M+HCOO]- 335.06714 175.7
[M+CH3COO]- 349.08279 172.9
[M+Na-2H]- 311.04361 161.2
[M]+ 290.06839 162.1
[M]- 290.06949 162.1
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

patents stripe