CID 16729203

Chembl1182498

Structural Information

Molecular Formula
C24H26ClN2S
SMILES
C[N+](C)(CCCN1C2=CC=CC=C2SC3=CC=CC=C31)CC4=CC=CC=C4Cl
InChI
InChI=1S/C24H26ClN2S/c1-27(2,18-19-10-3-4-11-20(19)25)17-9-16-26-21-12-5-7-14-23(21)28-24-15-8-6-13-22(24)26/h3-8,10-15H,9,16-18H2,1-2H3/q+1
InChIKey
FFSCGJXXTOGKSB-UHFFFAOYSA-N
Compound name
(2-chlorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.1505 Da
Monoisotopic Mass

6.3
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

No patent data available for this compound.