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 173.0
[M+Na]+ 373.07479 181.3
[M-H]- 349.07829 176.4
[M+NH4]+ 368.11939 189.8
[M+K]+ 389.04873 170.7
[M+H-H2O]+ 333.08283 171.0
[M+HCOO]- 395.08377 182.7
[M+CH3COO]- 409.09942 206.4
[M+Na-2H]- 371.06024 179.3
[M]+ 350.08502 176.4
[M]- 350.08612 176.4
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.