CID 102699

4-methyl hydrogen l-aspartate hcl

Structural Information

Molecular Formula
C5H9NO4
SMILES
COC(=O)CC(C(=O)O)N
InChI
InChI=1S/C5H9NO4/c1-10-4(7)2-3(6)5(8)9/h3H,2,6H2,1H3,(H,8,9)
InChIKey
SBRYFUVVWOMLLP-UHFFFAOYSA-N
Compound name
2-amino-4-methoxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

616
Patents

147.05316 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.06044 129.2
[M+Na]+ 170.04238 135.3
[M-H]- 146.04588 127.8
[M+NH4]+ 165.08698 148.9
[M+K]+ 186.01632 136.2
[M+H-H2O]+ 130.05042 124.3
[M+HCOO]- 192.05136 150.5
[M+CH3COO]- 206.06701 174.0
[M+Na-2H]- 168.02783 131.5
[M]+ 147.05261 128.6
[M]- 147.05371 128.6
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