CID 132007

136917-41-4

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

5
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 189.9
[M+Na]+ 400.14542 198.5
[M-H]- 376.14892 200.2
[M+NH4]+ 395.19002 204.8
[M+K]+ 416.11936 193.1
[M+H-H2O]+ 360.15346 180.7
[M+HCOO]- 422.15440 210.3
[M+CH3COO]- 436.17005 201.0
[M+Na-2H]- 398.13087 190.3
[M]+ 377.15565 197.4
[M]- 377.15675 197.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.