CID 193349

Indigoidine

Structural Information

Molecular Formula
C10H8N4O4
SMILES
C1=C(C(=O)NC(=O)C1=N)C2=C(NC(=O)C(=C2)N)O
InChI
InChI=1S/C10H8N4O4/c11-5-1-3(7(15)13-9(5)17)4-2-6(12)10(18)14-8(4)16/h1-2,11H,12H2,(H,13,15,17)(H2,14,16,18)
InChIKey
YCZATMZTIWSFLZ-UHFFFAOYSA-N
Compound name
3-(5-amino-2-hydroxy-6-oxo-1H-pyridin-3-yl)-5-iminopyridine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

42
References

197
Patents

248.05455 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.06183 153.6
[M+Na]+ 271.04377 163.2
[M-H]- 247.04727 154.7
[M+NH4]+ 266.08837 165.6
[M+K]+ 287.01771 157.3
[M+H-H2O]+ 231.05181 146.1
[M+HCOO]- 293.05275 172.1
[M+CH3COO]- 307.06840 192.4
[M+Na-2H]- 269.02922 155.8
[M]+ 248.05400 146.9
[M]- 248.05510 146.9
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