CID 16077431

5-(3,5-dichlorophenyl)sulfanyl-4-isopropyl-1-(4-pyridylmethyl)pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C20H18Cl2N2O2S
SMILES
CC(C)C1=C(N(C=C1C(=O)O)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C20H18Cl2N2O2S/c1-12(2)18-17(20(25)26)11-24(10-13-3-5-23-6-4-13)19(18)27-16-8-14(21)7-15(22)9-16/h3-9,11-12H,10H2,1-2H3,(H,25,26)
InChIKey
WKHUAZHNYHEPKD-UHFFFAOYSA-N
Compound name
5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.0466 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.05388 193.2
[M+Na]+ 443.03582 203.1
[M-H]- 419.03932 199.6
[M+NH4]+ 438.08042 204.3
[M+K]+ 459.00976 195.1
[M+H-H2O]+ 403.04386 185.8
[M+HCOO]- 465.04480 197.7
[M+CH3COO]- 479.06045 202.6
[M+Na-2H]- 441.02127 188.3
[M]+ 420.04605 200.4
[M]- 420.04715 200.4
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.