CID 816623

22370-18-9

Structural Information

Molecular Formula
C9H9N3O
SMILES
C1=CC=C2C(=C1)C(=NNC2=O)CN
InChI
InChI=1S/C9H9N3O/c10-5-8-6-3-1-2-4-7(6)9(13)12-11-8/h1-4H,5,10H2,(H,12,13)
InChIKey
BCORFYODLSYUNB-UHFFFAOYSA-N
Compound name
4-(aminomethyl)-2H-phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

30
Patents

175.07455 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.08183 134.7
[M+Na]+ 198.06377 144.6
[M-H]- 174.06727 135.3
[M+NH4]+ 193.10837 152.4
[M+K]+ 214.03771 140.0
[M+H-H2O]+ 158.07181 127.6
[M+HCOO]- 220.07275 155.9
[M+CH3COO]- 234.08840 147.5
[M+Na-2H]- 196.04922 143.8
[M]+ 175.07400 132.5
[M]- 175.07510 132.5
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