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 155.0
[M+Na]+ 268.11688 163.7
[M-H]- 244.12038 157.9
[M+NH4]+ 263.16148 170.5
[M+K]+ 284.09082 159.8
[M+H-H2O]+ 228.12492 146.4
[M+HCOO]- 290.12586 178.8
[M+CH3COO]- 304.14151 203.8
[M+Na-2H]- 266.10233 161.4
[M]+ 245.12711 154.1
[M]- 245.12821 154.1
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.