CID 17396988

Alpha-amylase

Structural Information

Molecular Formula
C15H17N3OS2
SMILES
CC1=NN=C(S1)SC(C)C(=O)N2CCC3=CC=CC=C3C2
InChI
InChI=1S/C15H17N3OS2/c1-10(20-15-17-16-11(2)21-15)14(19)18-8-7-12-5-3-4-6-13(12)9-18/h3-6,10H,7-9H2,1-2H3
InChIKey
AYCAGNGVCDDKNU-UHFFFAOYSA-N
Compound name
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

8596
References

0
Patents

319.0813 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.08858 169.6
[M+Na]+ 342.07052 177.9
[M-H]- 318.07402 173.0
[M+NH4]+ 337.11512 183.9
[M+K]+ 358.04446 172.6
[M+H-H2O]+ 302.07856 162.5
[M+HCOO]- 364.07950 176.0
[M+CH3COO]- 378.09515 179.4
[M+Na-2H]- 340.05597 167.8
[M]+ 319.08075 171.5
[M]- 319.08185 171.5
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.