CID 5967294

Icrt 14

Structural Information

Molecular Formula
C21H17N3O2S
SMILES
CC1=CC(=C(N1C2=CN=CC=C2)C)/C=C\3/C(=O)N(C(=O)S3)C4=CC=CC=C4
InChI
InChI=1S/C21H17N3O2S/c1-14-11-16(15(2)23(14)18-9-6-10-22-13-18)12-19-20(25)24(21(26)27-19)17-7-4-3-5-8-17/h3-13H,1-2H3/b19-12-
InChIKey
NCSHZXNGQYSKLR-UNOMPAQXSA-N
Compound name
(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

334
Patents

375.10416 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.11144 191.0
[M+Na]+ 398.09338 201.9
[M-H]- 374.09688 201.7
[M+NH4]+ 393.13798 203.5
[M+K]+ 414.06732 194.6
[M+H-H2O]+ 358.10142 182.1
[M+HCOO]- 420.10236 206.9
[M+CH3COO]- 434.11801 201.8
[M+Na-2H]- 396.07883 185.1
[M]+ 375.10361 193.4
[M]- 375.10471 193.4
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

patents stripe