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

15
Patents

237.13649 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.143766 153.9
[M+Na]+ 260.125708 160.5
[M-H]- 236.129214 159.1
[M+NH4]+ 255.170313 172.3
[M+K]+ 276.099648 161.1
[M+H-H2O]+ 220.133750 147.2
[M+HCOO]- 282.134691 177.6
[M+CH3COO]- 296.150341 200.4
[M+Na-2H]- 258.111156 155.7
[M]+ 237.13594142 158.9
[M]- 237.13703858 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