CID 169326

Dtxsid10885507

Structural Information

Molecular Formula
C22H20ClN2OS
SMILES
CC1=CSC(=[N+]1CC2=CC=CC=C2)C=CC=C3N(C4=C(O3)C=C(C=C4)Cl)C
InChI
InChI=1S/C22H20ClN2OS/c1-16-15-27-22(25(16)14-17-7-4-3-5-8-17)10-6-9-21-24(2)19-12-11-18(23)13-20(19)26-21/h3-13,15H,14H2,1-2H3/q+1
InChIKey
ZECRUDIXGCXLEL-UHFFFAOYSA-N
Compound name
2-[3-(3-benzyl-4-methyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-6-chloro-3-methyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.09848 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.10576 199.9
[M+Na]+ 418.08770 210.8
[M-H]- 394.09120 209.6
[M+NH4]+ 413.13230 213.6
[M+K]+ 434.06164 197.8
[M+H-H2O]+ 378.09574 195.0
[M+HCOO]- 440.09668 210.2
[M+CH3COO]- 454.11233 210.4
[M+Na-2H]- 416.07315 197.8
[M]+ 395.09793 204.6
[M]- 395.09903 204.6
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.