CID 9884349

Luf-5853

Structural Information

Molecular Formula
C16H12N4O3S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=C(C(=NC(=C3C#N)SCCO)N)C#N
InChI
InChI=1S/C16H12N4O3S/c17-6-10-14(9-1-2-12-13(5-9)23-8-22-12)11(7-18)16(20-15(10)19)24-4-3-21/h1-2,5,21H,3-4,8H2,(H2,19,20)
InChIKey
KQKVGJJOJHCKQA-UHFFFAOYSA-N
Compound name
2-amino-4-(1,3-benzodioxol-5-yl)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

340.06302 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.07030 184.6
[M+Na]+ 363.05224 196.1
[M-H]- 339.05574 188.4
[M+NH4]+ 358.09684 192.4
[M+K]+ 379.02618 191.2
[M+H-H2O]+ 323.06028 168.3
[M+HCOO]- 385.06122 190.6
[M+CH3COO]- 399.07687 190.2
[M+Na-2H]- 361.03769 183.4
[M]+ 340.06247 179.0
[M]- 340.06357 179.0
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