CID 479480

[1-(2-chloro-benzyl)-4-phenyl-1h-pyrrol-3-yl]-methanol

Structural Information

Molecular Formula
C18H16ClNO
SMILES
C1=CC=C(C=C1)C2=CN(C=C2CO)CC3=CC=CC=C3Cl
InChI
InChI=1S/C18H16ClNO/c19-18-9-5-4-8-15(18)10-20-11-16(13-21)17(12-20)14-6-2-1-3-7-14/h1-9,11-12,21H,10,13H2
InChIKey
SAOUQIPEFFHSGK-UHFFFAOYSA-N
Compound name
[1-[(2-chlorophenyl)methyl]-4-phenylpyrrol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.09204 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.09932 168.7
[M+Na]+ 320.08126 178.0
[M-H]- 296.08476 176.0
[M+NH4]+ 315.12586 184.6
[M+K]+ 336.05520 170.4
[M+H-H2O]+ 280.08930 160.5
[M+HCOO]- 342.09024 186.6
[M+CH3COO]- 356.10589 180.5
[M+Na-2H]- 318.06671 171.1
[M]+ 297.09149 170.8
[M]- 297.09259 170.8
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

No patent data available for this compound.