CID 10244594

Agaritinal

Structural Information

Molecular Formula
C12H15N3O4
SMILES
C1=CC(=CC=C1C=O)NNC(=O)CCC(C(=O)O)N
InChI
InChI=1S/C12H15N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,7,10,14H,5-6,13H2,(H,15,17)(H,18,19)
InChIKey
OLPOUQMVOMXOGV-UHFFFAOYSA-N
Compound name
2-amino-5-[2-(4-formylphenyl)hydrazinyl]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

265.10626 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.11354 158.9
[M+Na]+ 288.09548 162.6
[M-H]- 264.09898 160.3
[M+NH4]+ 283.14008 172.9
[M+K]+ 304.06942 160.9
[M+H-H2O]+ 248.10352 151.2
[M+HCOO]- 310.10446 181.7
[M+CH3COO]- 324.12011 201.8
[M+Na-2H]- 286.08093 160.5
[M]+ 265.10571 156.6
[M]- 265.10681 156.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe