CID 17754209

920013-12-3

Structural Information

Molecular Formula
C9H10N2O4
SMILES
C1=C(C(=CC(=O)C1=N)O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C9H10N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,10,12H,2,11H2,(H,14,15)/t6-/m0/s1
InChIKey
HSCIFWNGOBZBGU-LURJTMIESA-N
Compound name
(2S)-2-amino-3-(6-hydroxy-3-imino-4-oxocyclohexa-1,5-dien-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

210.06406 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.071336 142.9
[M+Na]+ 233.053278 149.5
[M-H]- 209.056784 143.8
[M+NH4]+ 228.097883 159.4
[M+K]+ 249.027218 147.1
[M+H-H2O]+ 193.061320 137.1
[M+HCOO]- 255.062261 163.7
[M+CH3COO]- 269.077911 187.7
[M+Na-2H]- 231.038726 144.0
[M]+ 210.06351142 138.5
[M]- 210.06460858 138.5
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