CID 7054

Isatin

Structural Information

Molecular Formula
C8H5NO2
SMILES
C1=CC=C2C(=C1)C(=O)C(=O)N2
InChI
InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)
InChIKey
JXDYKVIHCLTXOP-UHFFFAOYSA-N
Compound name
1H-indole-2,3-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1484
References

28273
Patents

147.03203 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.03931 125.5
[M+Na]+ 170.02125 135.8
[M-H]- 146.02475 128.1
[M+NH4]+ 165.06585 148.0
[M+K]+ 185.99519 132.5
[M+H-H2O]+ 130.02929 120.3
[M+HCOO]- 192.03023 147.8
[M+CH3COO]- 206.04588 170.6
[M+Na-2H]- 168.00670 132.2
[M]+ 147.03148 124.1
[M]- 147.03258 124.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.