CID 63031

Dioxopromethazine

Structural Information

Molecular Formula
C17H20N2O2S
SMILES
CC(CN1C2=CC=CC=C2S(=O)(=O)C3=CC=CC=C31)N(C)C
InChI
InChI=1S/C17H20N2O2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)22(20,21)17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
InChIKey
FDXKCOBAFGSMDJ-UHFFFAOYSA-N
Compound name
1-(5,5-dioxophenothiazin-10-yl)-N,N-dimethylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

103
Patents

316.12454 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13182 169.4
[M+Na]+ 339.11376 177.9
[M-H]- 315.11726 174.5
[M+NH4]+ 334.15836 187.5
[M+K]+ 355.08770 174.2
[M+H-H2O]+ 299.12180 161.7
[M+HCOO]- 361.12274 184.1
[M+CH3COO]- 375.13839 211.8
[M+Na-2H]- 337.09921 174.5
[M]+ 316.12399 173.9
[M]- 316.12509 173.9
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