CID 64827

16220-80-7

Structural Information

Molecular Formula
C12H15NO5
SMILES
CCOC1=C(C=C(C=C1)CC(C(=O)O)N)C(=O)O
InChI
InChI=1S/C12H15NO5/c1-2-18-10-4-3-7(5-8(10)11(14)15)6-9(13)12(16)17/h3-5,9H,2,6,13H2,1H3,(H,14,15)(H,16,17)
InChIKey
HMFQUHJZRXADEZ-UHFFFAOYSA-N
Compound name
5-(2-amino-2-carboxyethyl)-2-ethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.09502 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.102296 155.5
[M+Na]+ 276.084238 161.1
[M-H]- 252.087744 156.0
[M+NH4]+ 271.128843 170.4
[M+K]+ 292.058178 159.6
[M+H-H2O]+ 236.092280 149.1
[M+HCOO]- 298.093221 174.9
[M+CH3COO]- 312.108871 193.7
[M+Na-2H]- 274.069686 155.3
[M]+ 253.09447142 155.6
[M]- 253.09556858 155.6
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.