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]+ 218.103636 145.1
[M+Na]+ 240.085578 153.3
[M-H]- 216.089084 146.5
[M+NH4]+ 235.130183 160.7
[M+K]+ 256.059518 149.0
[M+H-H2O]+ 200.093620 137.0
[M+HCOO]- 262.094561 168.1
[M+CH3COO]- 276.110211 194.2
[M+Na-2H]- 238.071026 152.9
[M]+ 217.09581142 141.3
[M]- 217.09690858 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.