CID 2109

2-methylaspartate

Structural Information

Molecular Formula
C5H9NO4
SMILES
CC(CC(=O)O)(C(=O)O)N
InChI
InChI=1S/C5H9NO4/c1-5(6,4(9)10)2-3(7)8/h2,6H2,1H3,(H,7,8)(H,9,10)
InChIKey
CWAYDJFPMMUKOI-UHFFFAOYSA-N
Compound name
2-amino-2-methylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

830
Patents

147.05316 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.06044 128.6
[M+Na]+ 170.04238 134.9
[M-H]- 146.04588 126.0
[M+NH4]+ 165.08698 147.7
[M+K]+ 186.01632 134.8
[M+H-H2O]+ 130.05042 124.6
[M+HCOO]- 192.05136 147.9
[M+CH3COO]- 206.06701 171.5
[M+Na-2H]- 168.02783 132.6
[M]+ 147.05261 126.4
[M]- 147.05371 126.4
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