CID 37192

3,4-dihydroxy-5-methoxybenzoyl aminoguanidine hemisulfate

Structural Information

Molecular Formula
C9H12N4O4
SMILES
COC1=CC(=CC(=C1O)O)C(=O)NN=C(N)N
InChI
InChI=1S/C9H12N4O4/c1-17-6-3-4(2-5(14)7(6)15)8(16)12-13-9(10)11/h2-3,14-15H,1H3,(H,12,16)(H4,10,11,13)
InChIKey
LTAWBQDGEYMNHI-UHFFFAOYSA-N
Compound name
N-(diaminomethylideneamino)-3,4-dihydroxy-5-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.08586 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.09314 150.1
[M+Na]+ 263.07508 156.1
[M-H]- 239.07858 152.2
[M+NH4]+ 258.11968 165.3
[M+K]+ 279.04902 155.1
[M+H-H2O]+ 223.08312 142.8
[M+HCOO]- 285.08406 175.0
[M+CH3COO]- 299.09971 199.8
[M+Na-2H]- 261.06053 152.3
[M]+ 240.08531 147.0
[M]- 240.08641 147.0
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.