CID 6447067

Brn 0398737

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]+ 226.08626 155.5
[M+Na]+ 248.06820 166.7
[M-H]- 224.07170 155.5
[M+NH4]+ 243.11280 172.2
[M+K]+ 264.04214 159.1
[M+H-H2O]+ 208.07624 142.5
[M+HCOO]- 270.07718 171.6
[M+CH3COO]- 284.09283 192.6
[M+Na-2H]- 246.05365 158.5
[M]+ 225.07843 151.2
[M]- 225.07953 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.