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]+ 254.10230 155.5
[M+Na]+ 276.08424 161.1
[M-H]- 252.08774 156.0
[M+NH4]+ 271.12884 170.4
[M+K]+ 292.05818 159.6
[M+H-H2O]+ 236.09228 149.1
[M+HCOO]- 298.09322 174.9
[M+CH3COO]- 312.10887 193.7
[M+Na-2H]- 274.06969 155.3
[M]+ 253.09447 155.6
[M]- 253.09557 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.