CID 137964062

2225126-74-7

Structural Information

Molecular Formula
C11H15NO3
SMILES
C[C@@H](C1=CC(=C(C=C1)OC)C(=O)OC)N
InChI
InChI=1S/C11H15NO3/c1-7(12)8-4-5-10(14-2)9(6-8)11(13)15-3/h4-7H,12H2,1-3H3/t7-/m0/s1
InChIKey
IEXUBCZQDLZVOM-ZETCQYMHSA-N
Compound name
methyl 5-[(1S)-1-aminoethyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.1052 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.112476 145.9
[M+Na]+ 232.094418 153.2
[M-H]- 208.097924 149.5
[M+NH4]+ 227.139023 164.6
[M+K]+ 248.068358 152.5
[M+H-H2O]+ 192.102460 139.8
[M+HCOO]- 254.103401 169.1
[M+CH3COO]- 268.119051 190.2
[M+Na-2H]- 230.079866 148.4
[M]+ 209.10465142 147.9
[M]- 209.10574858 147.9
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.