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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.19444 186.4
[M+Na]+ 395.17638 200.8
[M+NH4]+ 390.22098 196.8
[M+K]+ 411.15032 191.0
[M-H]- 371.17988 190.9
[M+Na-2H]- 393.16183 193.1
[M]+ 372.18661 190.6
[M]- 372.18771 190.6
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.