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

literature stripe

Patent stripe

patents stripe