CID 11971054

Brn 4538072

Structural Information

Molecular Formula
C21H24N2OS
SMILES
C1CCCN(CC1)CCC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4N3
InChI
InChI=1S/C21H24N2OS/c24-19(11-14-23-12-5-1-2-6-13-23)16-9-10-21-18(15-16)22-17-7-3-4-8-20(17)25-21/h3-4,7-10,15,22H,1-2,5-6,11-14H2
InChIKey
MKIRSERTEGYWKE-UHFFFAOYSA-N
Compound name
3-(azepan-1-yl)-1-(10H-phenothiazin-2-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.16095 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.16823 183.0
[M+Na]+ 375.15017 185.8
[M-H]- 351.15367 186.4
[M+NH4]+ 370.19477 193.6
[M+K]+ 391.12411 183.0
[M+H-H2O]+ 335.15821 174.7
[M+HCOO]- 397.15915 189.3
[M+CH3COO]- 411.17480 189.6
[M+Na-2H]- 373.13562 183.9
[M]+ 352.16040 175.9
[M]- 352.16150 175.9
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.