CID 122573059

Methyl 3-ethynyl-1h-indole-5-carboxylate

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]+ 200.070596 146.4
[M+Na]+ 222.052538 158.9
[M-H]- 198.056044 147.1
[M+NH4]+ 217.097143 164.4
[M+K]+ 238.026478 152.5
[M+H-H2O]+ 182.060580 134.1
[M+HCOO]- 244.061521 163.0
[M+CH3COO]- 258.077171 189.6
[M+Na-2H]- 220.037986 150.0
[M]+ 199.06277142 142.7
[M]- 199.06386858 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