CID 12380278

1h-indole-3-carbonyl chloride

Structural Information

Molecular Formula
C9H6ClNO
SMILES
C1=CC=C2C(=C1)C(=CN2)C(=O)Cl
InChI
InChI=1S/C9H6ClNO/c10-9(12)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H
InChIKey
IIJFYTVJRDKVCI-UHFFFAOYSA-N
Compound name
1H-indole-3-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

335
Patents

179.0138 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.02108 132.9
[M+Na]+ 202.00302 144.0
[M-H]- 178.00652 135.4
[M+NH4]+ 197.04762 154.8
[M+K]+ 217.97696 138.8
[M+H-H2O]+ 162.01106 127.8
[M+HCOO]- 224.01200 151.5
[M+CH3COO]- 238.02765 147.1
[M+Na-2H]- 199.98847 139.8
[M]+ 179.01325 134.9
[M]- 179.01435 134.9
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

patents stripe