CID 3071206

Brn 6447192

Structural Information

Molecular Formula
C19H15ClN6O2
SMILES
C1CCN(C1)C2=NN3C(=NN=C3C4=CC=CC=C42)C5=CC(=C(C=C5)Cl)[N+](=O)[O-]
InChI
InChI=1S/C19H15ClN6O2/c20-15-8-7-12(11-16(15)26(27)28)17-21-22-18-13-5-1-2-6-14(13)19(23-25(17)18)24-9-3-4-10-24/h1-2,5-8,11H,3-4,9-10H2
InChIKey
PQUZJMDHHOCOHZ-UHFFFAOYSA-N
Compound name
3-(4-chloro-3-nitrophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.0945 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.10178 190.5
[M+Na]+ 417.08372 199.0
[M-H]- 393.08722 196.4
[M+NH4]+ 412.12832 199.6
[M+K]+ 433.05766 187.7
[M+H-H2O]+ 377.09176 182.6
[M+HCOO]- 439.09270 202.8
[M+CH3COO]- 453.10835 213.7
[M+Na-2H]- 415.06917 194.6
[M]+ 394.09395 190.8
[M]- 394.09505 190.8
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

No patent data available for this compound.