CID 16077406

1h-pyrrole-3-carboxylic acid, 1-[(2,6-difluorophenyl)methyl]-5-[(3,5-dichlorophenyl)thio]-4-(1-methylethyl)-, ethyl ester

Structural Information

Molecular Formula
C23H21Cl2F2NO2S
SMILES
CCOC(=O)C1=CN(C(=C1C(C)C)SC2=CC(=CC(=C2)Cl)Cl)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C23H21Cl2F2NO2S/c1-4-30-23(29)18-12-28(11-17-19(26)6-5-7-20(17)27)22(21(18)13(2)3)31-16-9-14(24)8-15(25)10-16/h5-10,12-13H,4,11H2,1-3H3
InChIKey
IQDDCYVONSKFHX-UHFFFAOYSA-N
Compound name
ethyl 5-(3,5-dichlorophenyl)sulfanyl-1-[(2,6-difluorophenyl)methyl]-4-propan-2-ylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

483.0638 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.07108 207.0
[M+Na]+ 506.05302 217.8
[M-H]- 482.05652 213.4
[M+NH4]+ 501.09762 218.1
[M+K]+ 522.02696 209.3
[M+H-H2O]+ 466.06106 198.2
[M+HCOO]- 528.06200 211.2
[M+CH3COO]- 542.07765 235.3
[M+Na-2H]- 504.03847 198.7
[M]+ 483.06325 215.6
[M]- 483.06435 215.6
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.