CID 440000

N-iminiumylmethyl-l-aspartate

Structural Information

Molecular Formula
C5H8N2O4
SMILES
C([C@@H](C(=O)O)N=CN)C(=O)O
InChI
InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1
InChIKey
XTPIFIMCFHNJOH-VKHMYHEASA-N
Compound name
(2S)-2-(aminomethylideneamino)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

160.0484 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.05568 131.5
[M+Na]+ 183.03762 137.0
[M-H]- 159.04112 130.1
[M+NH4]+ 178.08222 150.2
[M+K]+ 199.01156 137.3
[M+H-H2O]+ 143.04566 126.0
[M+HCOO]- 205.04660 154.0
[M+CH3COO]- 219.06225 178.3
[M+Na-2H]- 181.02307 134.1
[M]+ 160.04785 129.4
[M]- 160.04895 129.4
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