CID 16077430

4-isopropyl-5-phenylsulfanyl-1-(4-pyridylmethyl)pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C20H20N2O2S
SMILES
CC(C)C1=C(N(C=C1C(=O)O)CC2=CC=NC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C20H20N2O2S/c1-14(2)18-17(20(23)24)13-22(12-15-8-10-21-11-9-15)19(18)25-16-6-4-3-5-7-16/h3-11,13-14H,12H2,1-2H3,(H,23,24)
InChIKey
ACOOUYWSDCYWJX-UHFFFAOYSA-N
Compound name
5-phenylsulfanyl-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

352.12454 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13182 183.5
[M+Na]+ 375.11376 191.0
[M-H]- 351.11726 189.9
[M+NH4]+ 370.15836 195.3
[M+K]+ 391.08770 185.0
[M+H-H2O]+ 335.12180 174.7
[M+HCOO]- 397.12274 197.6
[M+CH3COO]- 411.13839 193.3
[M+Na-2H]- 373.09921 180.8
[M]+ 352.12399 186.5
[M]- 352.12509 186.5
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.