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]+ 246.134936 155.0
[M+Na]+ 268.116878 163.7
[M-H]- 244.120384 157.9
[M+NH4]+ 263.161483 170.5
[M+K]+ 284.090818 159.8
[M+H-H2O]+ 228.124920 146.4
[M+HCOO]- 290.125861 178.8
[M+CH3COO]- 304.141511 203.8
[M+Na-2H]- 266.102326 161.4
[M]+ 245.12711142 154.1
[M]- 245.12820858 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.