CID 3071242

1,2,4-triazolo(3,4-a)phthalazine, 8-chloro-6-phenyl-3-(1-pyrrolidinyl)-

Structural Information

Molecular Formula
C19H16ClN5
SMILES
C1CCN(C1)C2=NN=C3N2N=C(C4=C3C=CC(=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C19H16ClN5/c20-14-8-9-15-16(12-14)17(13-6-2-1-3-7-13)23-25-18(15)21-22-19(25)24-10-4-5-11-24/h1-3,6-9,12H,4-5,10-11H2
InChIKey
BHBLFMAUUKZTOH-UHFFFAOYSA-N
Compound name
8-chloro-6-phenyl-3-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

349.10944 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.11672 182.4
[M+Na]+ 372.09866 193.7
[M-H]- 348.10216 187.8
[M+NH4]+ 367.14326 194.7
[M+K]+ 388.07260 185.0
[M+H-H2O]+ 332.10670 170.0
[M+HCOO]- 394.10764 194.2
[M+CH3COO]- 408.12329 192.2
[M+Na-2H]- 370.08411 184.0
[M]+ 349.10889 184.2
[M]- 349.10999 184.2
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

patents stripe