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 185.7
[M+Na]+ 395.17638 192.2
[M-H]- 371.17988 189.0
[M+NH4]+ 390.22098 201.0
[M+K]+ 411.15032 182.6
[M+H-H2O]+ 355.18442 182.6
[M+HCOO]- 417.18536 197.0
[M+CH3COO]- 431.20101 214.3
[M+Na-2H]- 393.16183 192.0
[M]+ 372.18661 187.7
[M]- 372.18771 187.7
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.