CID 2797516

4-[3-nitro-4-(piperidin-1-yl)phenyl]-1,2-dihydrophthalazin-1-one

Structural Information

Molecular Formula
C19H18N4O3
SMILES
C1CCN(CC1)C2=C(C=C(C=C2)C3=NNC(=O)C4=CC=CC=C43)[N+](=O)[O-]
InChI
InChI=1S/C19H18N4O3/c24-19-15-7-3-2-6-14(15)18(20-21-19)13-8-9-16(17(12-13)23(25)26)22-10-4-1-5-11-22/h2-3,6-9,12H,1,4-5,10-11H2,(H,21,24)
InChIKey
ZZVUHPJVOJWXPW-UHFFFAOYSA-N
Compound name
4-(3-nitro-4-piperidin-1-ylphenyl)-2H-phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

350.13788 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.14516 180.8
[M+Na]+ 373.12710 185.5
[M-H]- 349.13060 185.4
[M+NH4]+ 368.17170 187.9
[M+K]+ 389.10104 174.6
[M+H-H2O]+ 333.13514 173.1
[M+HCOO]- 395.13608 195.5
[M+CH3COO]- 409.15173 205.2
[M+Na-2H]- 371.11255 187.4
[M]+ 350.13733 173.6
[M]- 350.13843 173.6
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