CID 5898

Adrenochrome

Structural Information

Molecular Formula
C9H9NO3
SMILES
CN1CC(C2=CC(=O)C(=O)C=C21)O
InChI
InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3
InChIKey
RPHLQSHHTJORHI-UHFFFAOYSA-N
Compound name
3-hydroxy-1-methyl-2,3-dihydroindole-5,6-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

649
References

2140
Patents

179.05824 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.065516 134.1
[M+Na]+ 202.047458 144.5
[M-H]- 178.050964 136.8
[M+NH4]+ 197.092063 155.7
[M+K]+ 218.021398 141.8
[M+H-H2O]+ 162.055500 129.1
[M+HCOO]- 224.056441 154.6
[M+CH3COO]- 238.072091 178.6
[M+Na-2H]- 200.032906 137.9
[M]+ 179.05769142 133.8
[M]- 179.05878858 133.8
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