CID 16729205

Chembl1182503

Structural Information

Molecular Formula
C25H29N2S
SMILES
CC1=CC=C(C=C1)C[N+](C)(C)CCCN2C3=CC=CC=C3SC4=CC=CC=C42
InChI
InChI=1S/C25H29N2S/c1-20-13-15-21(16-14-20)19-27(2,3)18-8-17-26-22-9-4-6-11-24(22)28-25-12-7-5-10-23(25)26/h4-7,9-16H,8,17-19H2,1-3H3/q+1
InChIKey
GJKGEABKAYMHMW-UHFFFAOYSA-N
Compound name
dimethyl-[(4-methylphenyl)methyl]-(3-phenothiazin-10-ylpropyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.20514 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.21242 194.2
[M+Na]+ 412.19436 199.9
[M-H]- 388.19786 201.3
[M+NH4]+ 407.23896 206.9
[M+K]+ 428.16830 187.3
[M+H-H2O]+ 372.20240 186.6
[M+HCOO]- 434.20334 206.8
[M+CH3COO]- 448.21899 221.2
[M+Na-2H]- 410.17981 201.1
[M]+ 389.20459 195.4
[M]- 389.20569 195.4
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.