CID 506065

4-{[(diaminomethylidene)amino]methyl}benzoic acid

Structural Information

Molecular Formula
C9H11N3O2
SMILES
C1=CC(=CC=C1CN=C(N)N)C(=O)O
InChI
InChI=1S/C9H11N3O2/c10-9(11)12-5-6-1-3-7(4-2-6)8(13)14/h1-4H,5H2,(H,13,14)(H4,10,11,12)
InChIKey
ZWKIKIJKGFTAAM-UHFFFAOYSA-N
Compound name
4-[(diaminomethylideneamino)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

87
Patents

193.08513 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.092406 141.1
[M+Na]+ 216.074348 146.9
[M-H]- 192.077854 144.0
[M+NH4]+ 211.118953 158.9
[M+K]+ 232.048288 145.1
[M+H-H2O]+ 176.082390 134.3
[M+HCOO]- 238.083331 166.3
[M+CH3COO]- 252.098981 189.8
[M+Na-2H]- 214.059796 144.8
[M]+ 193.08458142 137.2
[M]- 193.08567858 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