CID 506076

183430-28-6

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]+ 179.081506 137.4
[M+Na]+ 201.063448 143.5
[M-H]- 177.066954 139.4
[M+NH4]+ 196.108053 155.7
[M+K]+ 217.037388 141.1
[M+H-H2O]+ 161.071490 131.3
[M+HCOO]- 223.072431 160.7
[M+CH3COO]- 237.088081 183.3
[M+Na-2H]- 199.048896 141.3
[M]+ 178.07368142 133.4
[M]- 178.07477858 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