CID 3039218

1(2h)-phthalazinone, 4-(guanidinomethyl)-2-(2-(2-pyridyl)ethyl)-, hemisulfate

Structural Information

Molecular Formula
C17H18N6O
SMILES
C1=CC=C2C(=C1)C(=NN(C2=O)CCC3=CC=CC=N3)CN=C(N)N
InChI
InChI=1S/C17H18N6O/c18-17(19)21-11-15-13-6-1-2-7-14(13)16(24)23(22-15)10-8-12-5-3-4-9-20-12/h1-7,9H,8,10-11H2,(H4,18,19,21)
InChIKey
YYPUFGABKAYEQN-UHFFFAOYSA-N
Compound name
2-[[4-oxo-3-(2-pyridin-2-ylethyl)phthalazin-1-yl]methyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.1542 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.16148 175.7
[M+Na]+ 345.14342 183.3
[M-H]- 321.14692 179.8
[M+NH4]+ 340.18802 185.9
[M+K]+ 361.11736 177.2
[M+H-H2O]+ 305.15146 164.5
[M+HCOO]- 367.15240 197.6
[M+CH3COO]- 381.16805 185.3
[M+Na-2H]- 343.12887 182.5
[M]+ 322.15365 174.4
[M]- 322.15475 174.4
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

No patent data available for this compound.