CID 16358

N-methylisatin

Structural Information

Molecular Formula
C9H7NO2
SMILES
CN1C2=CC=CC=C2C(=O)C1=O
InChI
InChI=1S/C9H7NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h2-5H,1H3
InChIKey
VCYBVWFTGAZHGH-UHFFFAOYSA-N
Compound name
1-methylindole-2,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

41
References

1027
Patents

161.04768 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 129.0
[M+Na]+ 184.03690 140.1
[M-H]- 160.04040 133.1
[M+NH4]+ 179.08150 151.9
[M+K]+ 200.01084 137.5
[M+H-H2O]+ 144.04494 123.6
[M+HCOO]- 206.04588 152.4
[M+CH3COO]- 220.06153 177.4
[M+Na-2H]- 182.02235 134.9
[M]+ 161.04713 130.2
[M]- 161.04823 130.2
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