CID 3039212

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

Structural Information

Molecular Formula
C10H11N5O
SMILES
C1=CC=C2C(=C1)C(=NNC2=O)CN=C(N)N
InChI
InChI=1S/C10H11N5O/c11-10(12)13-5-8-6-3-1-2-4-7(6)9(16)15-14-8/h1-4H,5H2,(H,15,16)(H4,11,12,13)
InChIKey
MSDPSZWRRYDFJT-UHFFFAOYSA-N
Compound name
2-[(4-oxo-3H-phthalazin-1-yl)methyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.09636 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.10364 145.1
[M+Na]+ 240.08558 153.3
[M-H]- 216.08908 146.5
[M+NH4]+ 235.13018 160.7
[M+K]+ 256.05952 149.0
[M+H-H2O]+ 200.09362 137.0
[M+HCOO]- 262.09456 168.1
[M+CH3COO]- 276.11021 194.2
[M+Na-2H]- 238.07103 152.9
[M]+ 217.09581 141.3
[M]- 217.09691 141.3
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.