CID 702324

317840-08-7

Structural Information

Molecular Formula
C10H6F3N3S
SMILES
CC1=CC(=C2C(=C(SC2=N1)C#N)N)C(F)(F)F
InChI
InChI=1S/C10H6F3N3S/c1-4-2-5(10(11,12)13)7-8(15)6(3-14)17-9(7)16-4/h2H,15H2,1H3
InChIKey
XJKNYGYNTGJUJP-UHFFFAOYSA-N
Compound name
3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

257.02347 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.03075 154.5
[M+Na]+ 280.01269 168.7
[M-H]- 256.01619 154.6
[M+NH4]+ 275.05729 171.9
[M+K]+ 295.98663 163.2
[M+H-H2O]+ 240.02073 140.1
[M+HCOO]- 302.02167 166.7
[M+CH3COO]- 316.03732 206.4
[M+Na-2H]- 277.99814 155.9
[M]+ 257.02292 149.3
[M]- 257.02402 149.3
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

No patent data available for this compound.