CID 11840

5-methylisatin

Structural Information

Molecular Formula
C9H7NO2
SMILES
CC1=CC2=C(C=C1)NC(=O)C2=O
InChI
InChI=1S/C9H7NO2/c1-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12)
InChIKey
VAJCSPZKMVQIAP-UHFFFAOYSA-N
Compound name
5-methyl-1H-indole-2,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

919
Patents

161.04768 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 131.5
[M+Na]+ 184.03690 144.0
[M+NH4]+ 179.08150 139.9
[M+K]+ 200.01084 139.9
[M-H]- 160.04040 132.3
[M+Na-2H]- 182.02235 136.1
[M]+ 161.04713 133.3
[M]- 161.04823 133.3
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