CID 16077421

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

Structural Information

Molecular Formula
C22H25N3O2S
SMILES
CC1=CC=C(C=C1)SC2=C(C(=CN2CC3=CC=NC=C3)COC(=O)N)C(C)C
InChI
InChI=1S/C22H25N3O2S/c1-15(2)20-18(14-27-22(23)26)13-25(12-17-8-10-24-11-9-17)21(20)28-19-6-4-16(3)5-7-19/h4-11,13,15H,12,14H2,1-3H3,(H2,23,26)
InChIKey
CUDOMYBIHQPWTM-UHFFFAOYSA-N
Compound name
[5-(4-methylphenyl)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

395.16675 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.17403 196.6
[M+Na]+ 418.15597 203.6
[M-H]- 394.15947 203.8
[M+NH4]+ 413.20057 207.1
[M+K]+ 434.12991 197.6
[M+H-H2O]+ 378.16401 187.0
[M+HCOO]- 440.16495 211.9
[M+CH3COO]- 454.18060 223.7
[M+Na-2H]- 416.14142 192.5
[M]+ 395.16620 200.8
[M]- 395.16730 200.8
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.