CID 460667

Beta-cyanoglutamic acid

Structural Information

Molecular Formula
C6H8N2O4
SMILES
C(C(C#N)C(C(=O)O)N)C(=O)O
InChI
InChI=1S/C6H8N2O4/c7-2-3(1-4(9)10)5(8)6(11)12/h3,5H,1,8H2,(H,9,10)(H,11,12)
InChIKey
ILQROMFBFXKCAZ-UHFFFAOYSA-N
Compound name
2-amino-3-cyanopentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

172.0484 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.05568 138.8
[M+Na]+ 195.03762 145.3
[M-H]- 171.04112 136.6
[M+NH4]+ 190.08222 154.6
[M+K]+ 211.01156 145.9
[M+H-H2O]+ 155.04566 127.2
[M+HCOO]- 217.04660 154.2
[M+CH3COO]- 231.06225 190.3
[M+Na-2H]- 193.02307 138.8
[M]+ 172.04785 131.2
[M]- 172.04895 131.2
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

No patent data available for this compound.