CID 76071881

Pf-06260414

Structural Information

Molecular Formula
C14H14N4O2S
SMILES
C[C@@H]1CNS(=O)(=O)N(C1)C2=CC3=C(C=C2)C(=NC=C3)C#N
InChI
InChI=1S/C14H14N4O2S/c1-10-8-17-21(19,20)18(9-10)12-2-3-13-11(6-12)4-5-16-14(13)7-15/h2-6,10,17H,8-9H2,1H3/t10-/m1/s1
InChIKey
ZKAVFOXYJCREBQ-SNVBAGLBSA-N
Compound name
6-[(4R)-4-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl]isoquinoline-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

34
Patents

302.08374 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.09102 164.4
[M+Na]+ 325.07296 177.4
[M+NH4]+ 320.11756 169.4
[M+K]+ 341.04690 164.6
[M-H]- 301.07646 159.3
[M+Na-2H]- 323.05841 168.9
[M]+ 302.08319 164.5
[M]- 302.08429 164.5
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

patents stripe