CID 2529379

3-[3-(2-chloroacetyl)-1h-indol-1-yl]propanenitrile

Structural Information

Molecular Formula
C13H11ClN2O
SMILES
C1=CC=C2C(=C1)C(=CN2CCC#N)C(=O)CCl
InChI
InChI=1S/C13H11ClN2O/c14-8-13(17)11-9-16(7-3-6-15)12-5-2-1-4-10(11)12/h1-2,4-5,9H,3,7-8H2
InChIKey
DEWIHIAEWZBZCR-UHFFFAOYSA-N
Compound name
3-[3-(2-chloroacetyl)indol-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.05598 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.06326 156.5
[M+Na]+ 269.04520 169.3
[M-H]- 245.04870 158.9
[M+NH4]+ 264.08980 174.3
[M+K]+ 285.01914 161.7
[M+H-H2O]+ 229.05324 143.5
[M+HCOO]- 291.05418 171.9
[M+CH3COO]- 305.06983 203.4
[M+Na-2H]- 267.03065 160.2
[M]+ 246.05543 156.2
[M]- 246.05653 156.2
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.