CID 4300659

2-(4-chloro-1h-indol-3-yl)acetonitrile

Structural Information

Molecular Formula
C10H7ClN2
SMILES
C1=CC2=C(C(=C1)Cl)C(=CN2)CC#N
InChI
InChI=1S/C10H7ClN2/c11-8-2-1-3-9-10(8)7(4-5-12)6-13-9/h1-3,6,13H,4H2
InChIKey
GCFQUQOQJAOLHL-UHFFFAOYSA-N
Compound name
2-(4-chloro-1H-indol-3-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

190.02977 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.03705 141.7
[M+Na]+ 213.01899 155.5
[M-H]- 189.02249 143.4
[M+NH4]+ 208.06359 161.3
[M+K]+ 228.99293 147.6
[M+H-H2O]+ 173.02703 129.7
[M+HCOO]- 235.02797 157.3
[M+CH3COO]- 249.04362 154.0
[M+Na-2H]- 211.00444 147.7
[M]+ 190.02922 138.8
[M]- 190.03032 138.8
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