CID 497194

[4-phenyl-5-phenylsulfanyl-1-(4-pyridylmethyl)pyrrol-3-yl]methanol

Structural Information

Molecular Formula
C23H20N2OS
SMILES
C1=CC=C(C=C1)C2=C(N(C=C2CO)CC3=CC=NC=C3)SC4=CC=CC=C4
InChI
InChI=1S/C23H20N2OS/c26-17-20-16-25(15-18-11-13-24-14-12-18)23(27-21-9-5-2-6-10-21)22(20)19-7-3-1-4-8-19/h1-14,16,26H,15,17H2
InChIKey
LKJKAKZXNPZNFK-UHFFFAOYSA-N
Compound name
[4-phenyl-5-phenylsulfanyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.12964 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.13692 188.4
[M+Na]+ 395.11886 196.8
[M-H]- 371.12236 197.6
[M+NH4]+ 390.16346 199.2
[M+K]+ 411.09280 188.4
[M+H-H2O]+ 355.12690 178.3
[M+HCOO]- 417.12784 204.6
[M+CH3COO]- 431.14349 198.2
[M+Na-2H]- 393.10431 188.4
[M]+ 372.12909 190.1
[M]- 372.13019 190.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.