CID 63032

Promethazine sulfoxide

Structural Information

Molecular Formula
C17H20N2OS
SMILES
CC(CN1C2=CC=CC=C2S(=O)C3=CC=CC=C31)N(C)C
InChI
InChI=1S/C17H20N2OS/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)21(20)17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
InChIKey
OWTCLFIFAFHQIX-UHFFFAOYSA-N
Compound name
N,N-dimethyl-1-(5-oxophenothiazin-10-yl)propan-2-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

19
Patents

300.12964 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.13692 166.7
[M+Na]+ 323.11886 174.3
[M-H]- 299.12236 171.7
[M+NH4]+ 318.16346 183.7
[M+K]+ 339.09280 170.2
[M+H-H2O]+ 283.12690 158.8
[M+HCOO]- 345.12784 181.1
[M+CH3COO]- 359.14349 177.8
[M+Na-2H]- 321.10431 170.4
[M]+ 300.12909 170.2
[M]- 300.13019 170.2
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