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

literature stripe

Patent stripe

patents stripe