CID 506075

3-guanidinomethyl-benzoic acid

Structural Information

Molecular Formula
C9H11N3O2
SMILES
C1=CC(=CC(=C1)C(=O)O)CN=C(N)N
InChI
InChI=1S/C9H11N3O2/c10-9(11)12-5-6-2-1-3-7(4-6)8(13)14/h1-4H,5H2,(H,13,14)(H4,10,11,12)
InChIKey
TXDDMDVTPDDPIM-UHFFFAOYSA-N
Compound name
3-[(diaminomethylideneamino)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

193.08513 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.09241 141.1
[M+Na]+ 216.07435 146.9
[M-H]- 192.07785 144.0
[M+NH4]+ 211.11895 158.9
[M+K]+ 232.04829 145.1
[M+H-H2O]+ 176.08239 134.3
[M+HCOO]- 238.08333 166.3
[M+CH3COO]- 252.09898 189.8
[M+Na-2H]- 214.05980 144.8
[M]+ 193.08458 137.2
[M]- 193.08568 137.2
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.