CID 27281959

7-chloro-1h-indole-3-carbonitrile

Structural Information

Molecular Formula
C9H5ClN2
SMILES
C1=CC2=C(C(=C1)Cl)NC=C2C#N
InChI
InChI=1S/C9H5ClN2/c10-8-3-1-2-7-6(4-11)5-12-9(7)8/h1-3,5,12H
InChIKey
OEVSYHNNZOKQFD-UHFFFAOYSA-N
Compound name
7-chloro-1H-indole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

176.01413 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.02141 137.7
[M+Na]+ 199.00335 151.9
[M-H]- 175.00685 139.5
[M+NH4]+ 194.04795 157.7
[M+K]+ 214.97729 144.1
[M+H-H2O]+ 159.01139 125.8
[M+HCOO]- 221.01233 153.5
[M+CH3COO]- 235.02798 150.4
[M+Na-2H]- 196.98880 144.1
[M]+ 176.01358 134.5
[M]- 176.01468 134.5
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

patents stripe