CID 3039216

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

Structural Information

Molecular Formula
C12H15N5O
SMILES
CCN1C(=O)C2=CC=CC=C2C(=N1)CN=C(N)N
InChI
InChI=1S/C12H15N5O/c1-2-17-11(18)9-6-4-3-5-8(9)10(16-17)7-15-12(13)14/h3-6H,2,7H2,1H3,(H4,13,14,15)
InChIKey
RZBQMURWZZSNOD-UHFFFAOYSA-N
Compound name
2-[(3-ethyl-4-oxophthalazin-1-yl)methyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.12766 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.13494 154.1
[M+Na]+ 268.11688 165.5
[M+NH4]+ 263.16148 160.7
[M+K]+ 284.09082 159.8
[M-H]- 244.12038 156.7
[M+Na-2H]- 266.10233 159.7
[M]+ 245.12711 156.1
[M]- 245.12821 156.1
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.