CID 16077400

Ethyl 4-isopropyl-5-(p-tolylsulfanyl)-1-(4-pyridylmethyl)pyrrole-3-carboxylate

Structural Information

Molecular Formula
C23H26N2O2S
SMILES
CCOC(=O)C1=CN(C(=C1C(C)C)SC2=CC=C(C=C2)C)CC3=CC=NC=C3
InChI
InChI=1S/C23H26N2O2S/c1-5-27-23(26)20-15-25(14-18-10-12-24-13-11-18)22(21(20)16(2)3)28-19-8-6-17(4)7-9-19/h6-13,15-16H,5,14H2,1-4H3
InChIKey
ONQWEMJQNIXUTI-UHFFFAOYSA-N
Compound name
ethyl 5-(4-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.1715 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.17878 196.8
[M+Na]+ 417.16072 204.4
[M-H]- 393.16422 204.5
[M+NH4]+ 412.20532 208.0
[M+K]+ 433.13466 198.6
[M+H-H2O]+ 377.16876 187.4
[M+HCOO]- 439.16970 211.4
[M+CH3COO]- 453.18535 222.1
[M+Na-2H]- 415.14617 192.3
[M]+ 394.17095 203.0
[M]- 394.17205 203.0
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.