CID 114336

Phenothiazine, 2-tert-butyl-10-(3-dimethylaminopropyl)-, 5-oxide, monooxalate salt

Structural Information

Molecular Formula
C21H28N2OS
SMILES
CC(C)(C)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3N2CCCN(C)C
InChI
InChI=1S/C21H28N2OS/c1-21(2,3)16-11-12-20-18(15-16)23(14-8-13-22(4)5)17-9-6-7-10-19(17)25(20)24/h6-7,9-12,15H,8,13-14H2,1-5H3
InChIKey
IFVNIJIGPDITHF-UHFFFAOYSA-N
Compound name
3-(2-tert-butyl-5-oxophenothiazin-10-yl)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.19223 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.19951 186.5
[M+Na]+ 379.18145 193.9
[M-H]- 355.18495 191.2
[M+NH4]+ 374.22605 201.7
[M+K]+ 395.15539 189.0
[M+H-H2O]+ 339.18949 178.4
[M+HCOO]- 401.19043 198.9
[M+CH3COO]- 415.20608 222.8
[M+Na-2H]- 377.16690 189.3
[M]+ 356.19168 191.7
[M]- 356.19278 191.7
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.