CID 10800010

42381-59-9

Structural Information

Molecular Formula
C12H17NO4
SMILES
COC1=C(C=C(C=C1)CC(C(=O)OC)N)OC
InChI
InChI=1S/C12H17NO4/c1-15-10-5-4-8(7-11(10)16-2)6-9(13)12(14)17-3/h4-5,7,9H,6,13H2,1-3H3
InChIKey
QEFNXZBBJAALIT-UHFFFAOYSA-N
Compound name
methyl 2-amino-3-(3,4-dimethoxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

239.11575 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.12303 153.4
[M+Na]+ 262.10497 160.1
[M-H]- 238.10847 156.7
[M+NH4]+ 257.14957 170.7
[M+K]+ 278.07891 159.7
[M+H-H2O]+ 222.11301 146.7
[M+HCOO]- 284.11395 176.5
[M+CH3COO]- 298.12960 195.4
[M+Na-2H]- 260.09042 155.4
[M]+ 239.11520 157.1
[M]- 239.11630 157.1
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