CID 3066351

Choline bromide, phenothiazine-10-carboxylate

Structural Information

Molecular Formula
C18H21N2O2S
SMILES
C[N+](C)(C)CCOC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31
InChI
InChI=1S/C18H21N2O2S/c1-20(2,3)12-13-22-18(21)19-14-8-4-6-10-16(14)23-17-11-7-5-9-15(17)19/h4-11H,12-13H2,1-3H3/q+1
InChIKey
UIVVECIUQZHMST-UHFFFAOYSA-N
Compound name
trimethyl-[2-(phenothiazine-10-carbonyloxy)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1324 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.13968 173.7
[M+Na]+ 352.12162 180.1
[M-H]- 328.12512 178.5
[M+NH4]+ 347.16622 189.2
[M+K]+ 368.09556 170.7
[M+H-H2O]+ 312.12966 168.4
[M+HCOO]- 374.13060 187.0
[M+CH3COO]- 388.14625 206.0
[M+Na-2H]- 350.10707 182.0
[M]+ 329.13185 176.4
[M]- 329.13295 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.