CID 5274714

4-[[1-(2-chlorophenyl)-2-methyl-5-(1-naphthyl)pyrrol-3-yl]methyl]thiomorpholine

Structural Information

Molecular Formula
C26H25ClN2S
SMILES
CC1=C(C=C(N1C2=CC=CC=C2Cl)C3=CC=CC4=CC=CC=C43)CN5CCSCC5
InChI
InChI=1S/C26H25ClN2S/c1-19-21(18-28-13-15-30-16-14-28)17-26(29(19)25-12-5-4-11-24(25)27)23-10-6-8-20-7-2-3-9-22(20)23/h2-12,17H,13-16,18H2,1H3
InChIKey
ZYSBIMNLHBBESJ-UHFFFAOYSA-N
Compound name
4-[[1-(2-chlorophenyl)-2-methyl-5-naphthalen-1-ylpyrrol-3-yl]methyl]thiomorpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

432.1427 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.14998 205.2
[M+Na]+ 455.13192 214.5
[M-H]- 431.13542 215.8
[M+NH4]+ 450.17652 216.3
[M+K]+ 471.10586 204.6
[M+H-H2O]+ 415.13996 194.6
[M+HCOO]- 477.14090 213.8
[M+CH3COO]- 491.15655 214.0
[M+Na-2H]- 453.11737 202.7
[M]+ 432.14215 207.4
[M]- 432.14325 207.4
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.