CID 66171937

2-[(1-carboxyethyl)amino]-3-methylbutanoic acid

Structural Information

Molecular Formula
C8H15NO4
SMILES
CC(C)C(C(=O)O)NC(C)C(=O)O
InChI
InChI=1S/C8H15NO4/c1-4(2)6(8(12)13)9-5(3)7(10)11/h4-6,9H,1-3H3,(H,10,11)(H,12,13)
InChIKey
MHWYRGPPKCKIQY-UHFFFAOYSA-N
Compound name
2-(1-carboxyethylamino)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

189.10011 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.107386 143.2
[M+Na]+ 212.089328 147.2
[M-H]- 188.092834 140.5
[M+NH4]+ 207.133933 160.6
[M+K]+ 228.063268 147.8
[M+H-H2O]+ 172.097370 138.1
[M+HCOO]- 234.098311 160.7
[M+CH3COO]- 248.113961 183.9
[M+Na-2H]- 210.074776 142.0
[M]+ 189.09956142 141.6
[M]- 189.10065858 141.6
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

patents stripe