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

36
Patents

189.10011 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.10739 143.2
[M+Na]+ 212.08933 147.2
[M-H]- 188.09283 140.5
[M+NH4]+ 207.13393 160.6
[M+K]+ 228.06327 147.8
[M+H-H2O]+ 172.09737 138.1
[M+HCOO]- 234.09831 160.7
[M+CH3COO]- 248.11396 183.9
[M+Na-2H]- 210.07478 142.0
[M]+ 189.09956 141.6
[M]- 189.10066 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