CID 16077417

Chembl3609715

Structural Information

Molecular Formula
C21H22FN3O2S
SMILES
CC(C)C1=C(N(C=C1COC(=O)N)CC2=CC=NC=C2)SC3=CC=CC(=C3)F
InChI
InChI=1S/C21H22FN3O2S/c1-14(2)19-16(13-27-21(23)26)12-25(11-15-6-8-24-9-7-15)20(19)28-18-5-3-4-17(22)10-18/h3-10,12,14H,11,13H2,1-2H3,(H2,23,26)
InChIKey
PZYHLUDMZFWTBW-UHFFFAOYSA-N
Compound name
[5-(3-fluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

399.14166 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.14894 194.7
[M+Na]+ 422.13088 202.1
[M-H]- 398.13438 200.6
[M+NH4]+ 417.17548 204.9
[M+K]+ 438.10482 195.8
[M+H-H2O]+ 382.13892 184.2
[M+HCOO]- 444.13986 209.2
[M+CH3COO]- 458.15551 223.3
[M+Na-2H]- 420.11633 190.5
[M]+ 399.14111 197.6
[M]- 399.14221 197.6
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.