CID 11403745

761414-79-3

Structural Information

Molecular Formula
C14H15N7O
SMILES
C1C=NN(C1C#N)C(=O)CNCCNC2=NC=C(C=C2)C#N
InChI
InChI=1S/C14H15N7O/c15-7-11-1-2-13(19-9-11)18-6-5-17-10-14(22)21-12(8-16)3-4-20-21/h1-2,4,9,12,17H,3,5-6,10H2,(H,18,19)
InChIKey
XNYVGGJJENHRBZ-UHFFFAOYSA-N
Compound name
6-[2-[[2-(3-cyano-3,4-dihydropyrazol-2-yl)-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

26
Patents

297.13382 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.14110 169.6
[M+Na]+ 320.12304 175.9
[M-H]- 296.12654 169.4
[M+NH4]+ 315.16764 176.2
[M+K]+ 336.09698 172.2
[M+H-H2O]+ 280.13108 149.8
[M+HCOO]- 342.13202 179.3
[M+CH3COO]- 356.14767 230.3
[M+Na-2H]- 318.10849 169.6
[M]+ 297.13327 159.6
[M]- 297.13437 159.6
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