CID 506076

3-carbamimidoylmethyl-benzoic acid

Structural Information

Molecular Formula
C9H10N2O2
SMILES
C1=CC(=CC(=C1)C(=O)O)CC(=N)N
InChI
InChI=1S/C9H10N2O2/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H3,10,11)(H,12,13)
InChIKey
JQCBHVKQBLOSBD-UHFFFAOYSA-N
Compound name
3-(2-amino-2-iminoethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

178.07423 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.08151 137.4
[M+Na]+ 201.06345 143.5
[M-H]- 177.06695 139.4
[M+NH4]+ 196.10805 155.7
[M+K]+ 217.03739 141.1
[M+H-H2O]+ 161.07149 131.3
[M+HCOO]- 223.07243 160.7
[M+CH3COO]- 237.08808 183.3
[M+Na-2H]- 199.04890 141.3
[M]+ 178.07368 133.4
[M]- 178.07478 133.4
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