CID 9881123

3-(4-chlorobutyl)-1h-indole-5-carbonitrile

Structural Information

Molecular Formula
C13H13ClN2
SMILES
C1=CC2=C(C=C1C#N)C(=CN2)CCCCCl
InChI
InChI=1S/C13H13ClN2/c14-6-2-1-3-11-9-16-13-5-4-10(8-15)7-12(11)13/h4-5,7,9,16H,1-3,6H2
InChIKey
NJJWMEJWFYRORL-UHFFFAOYSA-N
Compound name
3-(4-chlorobutyl)-1H-indole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

349
Patents

232.07672 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.083996 153.9
[M+Na]+ 255.065938 166.5
[M-H]- 231.069444 155.0
[M+NH4]+ 250.110543 171.9
[M+K]+ 271.039878 157.8
[M+H-H2O]+ 215.073980 141.3
[M+HCOO]- 277.074921 168.5
[M+CH3COO]- 291.090571 165.0
[M+Na-2H]- 253.051386 158.3
[M]+ 232.07617142 151.9
[M]- 232.07726858 151.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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