CID 49777615

Chembl3752849

Structural Information

Molecular Formula
C15H15NO2
SMILES
CC1=CC2=C(C=C1)N(C(=O)C2(C#CC3CC3)O)C
InChI
InChI=1S/C15H15NO2/c1-10-3-6-13-12(9-10)15(18,14(17)16(13)2)8-7-11-4-5-11/h3,6,9,11,18H,4-5H2,1-2H3
InChIKey
QOHZEZJBAHAINU-UHFFFAOYSA-N
Compound name
3-(2-cyclopropylethynyl)-3-hydroxy-1,5-dimethylindol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

241.11028 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.11756 154.8
[M+Na]+ 264.09950 173.1
[M-H]- 240.10300 160.9
[M+NH4]+ 259.14410 170.9
[M+K]+ 280.07344 162.1
[M+H-H2O]+ 224.10754 146.2
[M+HCOO]- 286.10848 170.7
[M+CH3COO]- 300.12413 167.4
[M+Na-2H]- 262.08495 158.5
[M]+ 241.10973 154.2
[M]- 241.11083 154.2
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

No patent data available for this compound.