CID 16077409

[5-(3,5-difluorophenyl)sulfanyl-4-isopropyl-1-(4-pyridylmethyl)pyrrol-3-yl]methanol

Structural Information

Molecular Formula
C20H20F2N2OS
SMILES
CC(C)C1=C(N(C=C1CO)CC2=CC=NC=C2)SC3=CC(=CC(=C3)F)F
InChI
InChI=1S/C20H20F2N2OS/c1-13(2)19-15(12-25)11-24(10-14-3-5-23-6-4-14)20(19)26-18-8-16(21)7-17(22)9-18/h3-9,11,13,25H,10,12H2,1-2H3
InChIKey
APQYMGGWHIHTDL-UHFFFAOYSA-N
Compound name
[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.12643 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.13371 185.7
[M+Na]+ 397.11565 195.3
[M-H]- 373.11915 189.9
[M+NH4]+ 392.16025 197.4
[M+K]+ 413.08959 187.7
[M+H-H2O]+ 357.12369 175.2
[M+HCOO]- 419.12463 198.3
[M+CH3COO]- 433.14028 195.3
[M+Na-2H]- 395.10110 181.3
[M]+ 374.12588 187.5
[M]- 374.12698 187.5
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.