CID 506103

3,5-diguanidino-benzoic acid

Structural Information

Molecular Formula
C9H12N6O2
SMILES
C1=C(C=C(C=C1N=C(N)N)N=C(N)N)C(=O)O
InChI
InChI=1S/C9H12N6O2/c10-8(11)14-5-1-4(7(16)17)2-6(3-5)15-9(12)13/h1-3H,(H,16,17)(H4,10,11,14)(H4,12,13,15)
InChIKey
HKKDFSACEORKJG-UHFFFAOYSA-N
Compound name
3,5-bis(diaminomethylideneamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

24
Patents

236.10217 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.10945 150.6
[M+Na]+ 259.09139 155.3
[M-H]- 235.09489 154.3
[M+NH4]+ 254.13599 165.8
[M+K]+ 275.06533 154.5
[M+H-H2O]+ 219.09943 142.3
[M+HCOO]- 281.10037 178.0
[M+CH3COO]- 295.11602 208.7
[M+Na-2H]- 257.07684 151.7
[M]+ 236.10162 143.3
[M]- 236.10272 143.3
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.