CID 128384

Quantacure qtx

Structural Information

Molecular Formula
C21H26NO3S
SMILES
CC1=C(C=C2C(=C1C)SC3=CC=CC=C3C2=O)OCC(C[N+](C)(C)C)O
InChI
InChI=1S/C21H26NO3S/c1-13-14(2)21-17(20(24)16-8-6-7-9-19(16)26-21)10-18(13)25-12-15(23)11-22(3,4)5/h6-10,15,23H,11-12H2,1-5H3/q+1
InChIKey
DSPSZIUOQRESHJ-UHFFFAOYSA-N
Compound name
[3-(3,4-dimethyl-9-oxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

811
Patents

372.16333 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.17061 185.6
[M+Na]+ 395.15255 194.1
[M-H]- 371.15605 191.5
[M+NH4]+ 390.19715 200.6
[M+K]+ 411.12649 183.9
[M+H-H2O]+ 355.16059 180.9
[M+HCOO]- 417.16153 200.3
[M+CH3COO]- 431.17718 216.1
[M+Na-2H]- 393.13800 191.9
[M]+ 372.16278 192.5
[M]- 372.16388 192.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe