CID 132007

R 59494

Structural Information

Molecular Formula
C22H23N3OS
SMILES
CN(C1=CN(C=C1)CCCCOC2=CC=CC=C2)C3=NC4=CC=CC=C4S3
InChI
InChI=1S/C22H23N3OS/c1-24(22-23-20-11-5-6-12-21(20)27-22)18-13-15-25(17-18)14-7-8-16-26-19-9-3-2-4-10-19/h2-6,9-13,15,17H,7-8,14,16H2,1H3
InChIKey
PFBZXLGUUGDBNI-UHFFFAOYSA-N
Compound name
N-methyl-N-[1-(4-phenoxybutyl)pyrrol-3-yl]-1,3-benzothiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

377.1562 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.16348 188.2
[M+Na]+ 400.14542 202.6
[M+NH4]+ 395.19002 197.3
[M+K]+ 416.11936 194.9
[M-H]- 376.14892 195.2
[M+Na-2H]- 398.13087 198.1
[M]+ 377.15565 192.9
[M]- 377.15675 192.9
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