CID 12556

1h-indole-3,5,6-triol, 1-methyl-

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

121
Patents

179.05824 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 134.4
[M+Na]+ 202.04746 145.2
[M-H]- 178.05096 136.1
[M+NH4]+ 197.09206 155.5
[M+K]+ 218.02140 142.0
[M+H-H2O]+ 162.05550 129.6
[M+HCOO]- 224.05644 154.7
[M+CH3COO]- 238.07209 176.6
[M+Na-2H]- 200.03291 138.8
[M]+ 179.05769 134.5
[M]- 179.05879 134.5
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