CID 798

Indole

Structural Information

Molecular Formula
C8H7N
SMILES
C1=CC=C2C(=C1)C=CN2
InChI
InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
InChIKey
SIKJAQJRHWYJAI-UHFFFAOYSA-N
Compound name
1H-indole
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

7359
References

262791
Patents

117.057846 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.06512 118.6
[M+Na]+ 140.04706 128.7
[M-H]- 116.05057 121.1
[M+NH4]+ 135.09167 142.2
[M+K]+ 156.02100 125.2
[M+H-H2O]+ 100.05511 113.1
[M+HCOO]- 162.05605 143.0
[M+CH3COO]- 176.07170 133.7
[M+Na-2H]- 138.03251 128.8
[M]+ 117.05730 117.9
[M]- 117.05839 117.9
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