CID 59760

103535-81-5

Structural Information

Molecular Formula
C25H27N2OS
SMILES
CC[N+](CC)(CC1=CC=CC=C1)CC(=O)N2C3=CC=CC=C3SC4=CC=CC=C42
InChI
InChI=1S/C25H27N2OS/c1-3-27(4-2,18-20-12-6-5-7-13-20)19-25(28)26-21-14-8-10-16-23(21)29-24-17-11-9-15-22(24)26/h5-17H,3-4,18-19H2,1-2H3/q+1
InChIKey
BQUYJEPNRSBOSN-UHFFFAOYSA-N
Compound name
benzyl-diethyl-(2-oxo-2-phenothiazin-10-ylethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.18442 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.19170 196.8
[M+Na]+ 426.17364 201.4
[M-H]- 402.17714 203.7
[M+NH4]+ 421.21824 208.5
[M+K]+ 442.14758 189.4
[M+H-H2O]+ 386.18168 189.2
[M+HCOO]- 448.18262 208.8
[M+CH3COO]- 462.19827 221.3
[M+Na-2H]- 424.15909 203.7
[M]+ 403.18387 197.7
[M]- 403.18497 197.7
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.