CID 497193

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

Structural Information

Molecular Formula
C21H23N3O2S
SMILES
CC(C)C1=C(N(C=C1COC(=O)N)CC2=CC=NC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C21H23N3O2S/c1-15(2)19-17(14-26-21(22)25)13-24(12-16-8-10-23-11-9-16)20(19)27-18-6-4-3-5-7-18/h3-11,13,15H,12,14H2,1-2H3,(H2,22,25)
InChIKey
YRTGAOJJVINWME-UHFFFAOYSA-N
Compound name
[5-phenylsulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.1511 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.15838 192.0
[M+Na]+ 404.14032 198.6
[M-H]- 380.14382 199.0
[M+NH4]+ 399.18492 202.8
[M+K]+ 420.11426 192.8
[M+H-H2O]+ 364.14836 182.4
[M+HCOO]- 426.14930 207.7
[M+CH3COO]- 440.16495 219.5
[M+Na-2H]- 402.12577 189.1
[M]+ 381.15055 195.5
[M]- 381.15165 195.5
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.