CID 202440

10404-90-7

Structural Information

Molecular Formula
C17H19ClN2O2S
SMILES
CN(C)CCC[N+]1(C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)Cl)[O-]
InChI
InChI=1S/C17H19ClN2O2S/c1-19(2)10-5-11-20(21)14-6-3-4-7-16(14)23(22)17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKey
FNEGGPSDGPPUHP-UHFFFAOYSA-N
Compound name
3-(2-chloro-10-oxido-5-oxophenothiazin-10-ium-10-yl)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.08557 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.09285 174.5
[M+Na]+ 373.07479 191.0
[M+NH4]+ 368.11939 186.0
[M+K]+ 389.04873 179.9
[M-H]- 349.07829 179.8
[M+Na-2H]- 371.06024 182.2
[M]+ 350.08502 179.5
[M]- 350.08612 179.5
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.