CID 117072548

A-196

Structural Information

Molecular Formula
C18H16Cl2N4
SMILES
C1CCC(C1)NC2=NN=C(C3=CC(=C(C=C32)Cl)Cl)C4=CC=NC=C4
InChI
InChI=1S/C18H16Cl2N4/c19-15-9-13-14(10-16(15)20)18(22-12-3-1-2-4-12)24-23-17(13)11-5-7-21-8-6-11/h5-10,12H,1-4H2,(H,22,24)
InChIKey
ABGOSOMRWSYAOB-UHFFFAOYSA-N
Compound name
6,7-dichloro-N-cyclopentyl-4-pyridin-4-ylphthalazin-1-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

40
Patents

358.0752 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.08248 182.7
[M+Na]+ 381.06442 191.9
[M-H]- 357.06792 188.0
[M+NH4]+ 376.10902 194.8
[M+K]+ 397.03836 183.2
[M+H-H2O]+ 341.07246 171.7
[M+HCOO]- 403.07340 191.6
[M+CH3COO]- 417.08905 191.9
[M+Na-2H]- 379.04987 185.0
[M]+ 358.07465 183.0
[M]- 358.07575 183.0
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