CID 98365

1h-indole-3-acetonitrile, 2,3-dihydro-2-oxo-

Structural Information

Molecular Formula
C10H8N2O
SMILES
C1=CC=C2C(=C1)C(C(=O)N2)CC#N
InChI
InChI=1S/C10H8N2O/c11-6-5-8-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5H2,(H,12,13)
InChIKey
HGYKSFCCBATMSI-UHFFFAOYSA-N
Compound name
2-(2-oxo-1,3-dihydroindol-3-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

5
Patents

172.06366 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.07094 137.5
[M+Na]+ 195.05288 148.8
[M-H]- 171.05638 138.9
[M+NH4]+ 190.09748 156.6
[M+K]+ 211.02682 142.9
[M+H-H2O]+ 155.06092 125.0
[M+HCOO]- 217.06186 155.1
[M+CH3COO]- 231.07751 189.4
[M+Na-2H]- 193.03833 142.5
[M]+ 172.06311 131.0
[M]- 172.06421 131.0
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