CID 9995276

1-hexyl-3-(1-naphthoyl)pyrrole

Structural Information

Molecular Formula
C21H23NO
SMILES
CCCCCCN1C=CC(=C1)C(=O)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C21H23NO/c1-2-3-4-7-14-22-15-13-18(16-22)21(23)20-12-8-10-17-9-5-6-11-19(17)20/h5-6,8-13,15-16H,2-4,7,14H2,1H3
InChIKey
QTWPXDHMBKIWDK-UHFFFAOYSA-N
Compound name
(1-hexylpyrrol-3-yl)-naphthalen-1-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

305.17798 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.185256 175.6
[M+Na]+ 328.167198 183.2
[M-H]- 304.170704 181.7
[M+NH4]+ 323.211803 191.9
[M+K]+ 344.141138 177.1
[M+H-H2O]+ 288.175240 166.8
[M+HCOO]- 350.176181 197.6
[M+CH3COO]- 364.191831 207.1
[M+Na-2H]- 326.152646 178.3
[M]+ 305.17743142 179.3
[M]- 305.17852858 179.3
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