CID 146155548

2416243-03-1

Structural Information

Molecular Formula
C13H11NO2
SMILES
COC(=O)C1=CN(C2=CC=CC=C21)CC#C
InChI
InChI=1S/C13H11NO2/c1-3-8-14-9-11(13(15)16-2)10-6-4-5-7-12(10)14/h1,4-7,9H,8H2,2H3
InChIKey
KXCPDDAJGCKLHE-UHFFFAOYSA-N
Compound name
methyl 1-prop-2-ynylindole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.07898 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.08626 148.9
[M+Na]+ 236.06820 161.4
[M-H]- 212.07170 150.6
[M+NH4]+ 231.11280 167.0
[M+K]+ 252.04214 155.5
[M+H-H2O]+ 196.07624 136.1
[M+HCOO]- 258.07718 166.5
[M+CH3COO]- 272.09283 194.6
[M+Na-2H]- 234.05365 152.5
[M]+ 213.07843 147.1
[M]- 213.07953 147.1
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.