CID 114329

2-tert-butyl-10-(3-dimethylaminopropyl)phenothiazine-n,5-dioxide dihydrate

Structural Information

Molecular Formula

C₂₁H₂₈N₂O₂S

SMILES

CC(C)(C)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3[N+]2(CCCN(C)C)[O-]

InChI

InChI=1S/C21H28N2O2S/c1-21(2,3)16-11-12-20-18(15-16)23(24,14-8-13-22(4)5)17-9-6-7-10-19(17)26(20)25/h6-7,9-12,15H,8,13-14H2,1-5H3

InChIKey

ZMDLNPKCIUEWBF-UHFFFAOYSA-N

Compound name

3-(2-tert-butyl-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: 372.18716 Da
Monoisotopic Mass: 3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	373.194436	185.7
[M+Na]+	395.176378	192.2
[M-H]-	371.179884	189.0
[M+NH4]+	390.220983	201.0
[M+K]+	411.150318	182.6
[M+H-H2O]+	355.184420	182.6
[M+HCOO]-	417.185361	197.0
[M+CH3COO]-	431.201011	214.3
[M+Na-2H]-	393.161826	192.0
[M]+	372.18661142	187.7
[M]-	372.18770858	187.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.