CID 3078950

Agromet

Structural Information

Molecular Formula
C13H19NO3
SMILES
CC1=C(C(=CC=C1)C)N([C@@H](C)C(=O)OC)OC
InChI
InChI=1S/C13H19NO3/c1-9-7-6-8-10(2)12(9)14(17-5)11(3)13(15)16-4/h6-8,11H,1-5H3/t11-/m0/s1
InChIKey
OABBFKUSJCCJFO-NSHDSACASA-N
Compound name
methyl (2S)-2-(N-methoxy-2,6-dimethylanilino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

237.13649 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.14377 153.9
[M+Na]+ 260.12571 160.5
[M-H]- 236.12921 159.1
[M+NH4]+ 255.17031 172.3
[M+K]+ 276.09965 161.1
[M+H-H2O]+ 220.13375 147.2
[M+HCOO]- 282.13469 177.6
[M+CH3COO]- 296.15034 200.4
[M+Na-2H]- 258.11116 155.7
[M]+ 237.13594 158.9
[M]- 237.13704 158.9
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

patents stripe