CID 16077418

[5-(3-chlorophenyl)sulfanyl-4-isopropyl-1-(4-pyridylmethyl)pyrrol-3-yl]methyl carbamate

Structural Information

Molecular Formula
C21H22ClN3O2S
SMILES
CC(C)C1=C(N(C=C1COC(=O)N)CC2=CC=NC=C2)SC3=CC(=CC=C3)Cl
InChI
InChI=1S/C21H22ClN3O2S/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
YEXQUEOIZLUOSG-UHFFFAOYSA-N
Compound name
[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.11212 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.11940 198.2
[M+Na]+ 438.10134 206.3
[M-H]- 414.10484 205.5
[M+NH4]+ 433.14594 208.8
[M+K]+ 454.07528 199.1
[M+H-H2O]+ 398.10938 189.3
[M+HCOO]- 460.11032 209.2
[M+CH3COO]- 474.12597 224.2
[M+Na-2H]- 436.08679 194.2
[M]+ 415.11157 204.3
[M]- 415.11267 204.3
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

No patent data available for this compound.