CID 5275453

Chembl106732

Structural Information

Molecular Formula
C24H26ClN2S
SMILES
C[N+](C)(CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)CC4=CC=CC=C4
InChI
InChI=1S/C24H26ClN2S/c1-27(2,18-19-9-4-3-5-10-19)16-8-15-26-21-11-6-7-12-23(21)28-24-14-13-20(25)17-22(24)26/h3-7,9-14,17H,8,15-16,18H2,1-2H3/q+1
InChIKey
IHZUPFWCAHBWBI-UHFFFAOYSA-N
Compound name
benzyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

409.1505 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.15778 196.5
[M+Na]+ 432.13972 203.3
[M-H]- 408.14322 203.5
[M+NH4]+ 427.18432 209.4
[M+K]+ 448.11366 189.8
[M+H-H2O]+ 392.14776 189.7
[M+HCOO]- 454.14870 204.9
[M+CH3COO]- 468.16435 221.8
[M+Na-2H]- 430.12517 203.3
[M]+ 409.14995 199.8
[M]- 409.15105 199.8
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