CID 6447067

2-propenoic acid, 3-(1h-indol-3-yl)-, 2-propynyl ester, (e)-

Structural Information

Molecular Formula
C14H11NO2
SMILES
C#CCOC(=O)/C=C/C1=CNC2=CC=CC=C21
InChI
InChI=1S/C14H11NO2/c1-2-9-17-14(16)8-7-11-10-15-13-6-4-3-5-12(11)13/h1,3-8,10,15H,9H2/b8-7+
InChIKey
HCNCTBCYWQBLGC-BQYQJAHWSA-N
Compound name
prop-2-ynyl (E)-3-(1H-indol-3-yl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.07898 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.086256 155.5
[M+Na]+ 248.068198 166.7
[M-H]- 224.071704 155.5
[M+NH4]+ 243.112803 172.2
[M+K]+ 264.042138 159.1
[M+H-H2O]+ 208.076240 142.5
[M+HCOO]- 270.077181 171.6
[M+CH3COO]- 284.092831 192.6
[M+Na-2H]- 246.053646 158.5
[M]+ 225.07843142 151.2
[M]- 225.07952858 151.2
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.