CID 790234

133894-39-0

Structural Information

Molecular Formula
C12H17N3S
SMILES
CC1(CC2=C(C(N1)(C)C)SC(=C2C#N)N)C
InChI
InChI=1S/C12H17N3S/c1-11(2)5-7-8(6-13)10(14)16-9(7)12(3,4)15-11/h15H,5,14H2,1-4H3
InChIKey
BIQIPEZBYIQBPM-UHFFFAOYSA-N
Compound name
2-amino-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

235.11432 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.12160 154.8
[M+Na]+ 258.10354 167.5
[M-H]- 234.10704 157.2
[M+NH4]+ 253.14814 176.3
[M+K]+ 274.07748 160.8
[M+H-H2O]+ 218.11158 144.7
[M+HCOO]- 280.11252 165.8
[M+CH3COO]- 294.12817 165.8
[M+Na-2H]- 256.08899 156.6
[M]+ 235.11377 149.7
[M]- 235.11487 149.7
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

No patent data available for this compound.