CID 49777613

Chembl3753822

Structural Information

Molecular Formula
C14H13NO2
SMILES
CN1C2=CC=CC=C2C(C1=O)(C#CC3CC3)O
InChI
InChI=1S/C14H13NO2/c1-15-12-5-3-2-4-11(12)14(17,13(15)16)9-8-10-6-7-10/h2-5,10,17H,6-7H2,1H3
InChIKey
JTJPUPUHOTVIKF-UHFFFAOYSA-N
Compound name
3-(2-cyclopropylethynyl)-3-hydroxy-1-methylindol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

227.09464 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.10192 151.8
[M+Na]+ 250.08386 169.8
[M-H]- 226.08736 157.7
[M+NH4]+ 245.12846 168.1
[M+K]+ 266.05780 158.9
[M+H-H2O]+ 210.09190 142.9
[M+HCOO]- 272.09284 168.0
[M+CH3COO]- 286.10849 164.4
[M+Na-2H]- 248.06931 156.4
[M]+ 227.09409 150.5
[M]- 227.09519 150.5
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.