CID 3003001

Pg56

Structural Information

Molecular Formula
C14H11F2N3S
SMILES
CC1=C2C(=NC=C1)N(C(=S)N2)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C14H11F2N3S/c1-8-5-6-17-13-12(8)18-14(20)19(13)7-9-10(15)3-2-4-11(9)16/h2-6H,7H2,1H3,(H,18,20)
InChIKey
QFCLODFGGQHRAH-UHFFFAOYSA-N
Compound name
3-[(2,6-difluorophenyl)methyl]-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

291.06418 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.07146 160.9
[M+Na]+ 314.05340 175.4
[M-H]- 290.05690 162.6
[M+NH4]+ 309.09800 176.4
[M+K]+ 330.02734 166.8
[M+H-H2O]+ 274.06144 151.8
[M+HCOO]- 336.06238 175.1
[M+CH3COO]- 350.07803 172.9
[M+Na-2H]- 312.03885 161.9
[M]+ 291.06363 162.6
[M]- 291.06473 162.6
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