CID 49777614

5-bromo-3-(2-cyclopropylethynyl)-3-hydroxy-1-methyl-indolin-2-one

Structural Information

Molecular Formula
C14H12BrNO2
SMILES
CN1C2=C(C=C(C=C2)Br)C(C1=O)(C#CC3CC3)O
InChI
InChI=1S/C14H12BrNO2/c1-16-12-5-4-10(15)8-11(12)14(18,13(16)17)7-6-9-2-3-9/h4-5,8-9,18H,2-3H2,1H3
InChIKey
HGISTEDCGXPQAU-UHFFFAOYSA-N
Compound name
5-bromo-3-(2-cyclopropylethynyl)-3-hydroxy-1-methylindol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

305.00513 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.01241 164.0
[M+Na]+ 327.99435 185.2
[M-H]- 303.99785 171.3
[M+NH4]+ 323.03895 181.1
[M+K]+ 343.96829 167.1
[M+H-H2O]+ 288.00239 161.0
[M+HCOO]- 350.00333 180.3
[M+CH3COO]- 364.01898 177.6
[M+Na-2H]- 325.97980 168.6
[M]+ 305.00458 179.2
[M]- 305.00568 179.2
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.