CID 122573059

Refchem:815434

Structural Information

Molecular Formula
C12H9NO2
SMILES
COC(=O)C1=CC2=C(C=C1)NC=C2C#C
InChI
InChI=1S/C12H9NO2/c1-3-8-7-13-11-5-4-9(6-10(8)11)12(14)15-2/h1,4-7,13H,2H3
InChIKey
GFBHMZVQPDXDJU-UHFFFAOYSA-N
Compound name
methyl 3-ethynyl-1H-indole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

199.06332 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.07060 146.4
[M+Na]+ 222.05254 158.9
[M-H]- 198.05604 147.1
[M+NH4]+ 217.09714 164.4
[M+K]+ 238.02648 152.5
[M+H-H2O]+ 182.06058 134.1
[M+HCOO]- 244.06152 163.0
[M+CH3COO]- 258.07717 189.6
[M+Na-2H]- 220.03799 150.0
[M]+ 199.06277 142.7
[M]- 199.06387 142.7
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

patents stripe