CID 3065535

108357-30-8

Structural Information

Molecular Formula
C26H23ClNO2S
SMILES
C1=CC=C(C=C1)C2=CC=[N+](C=C2)CC(COC3=CC=C(C=C3)SC4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C26H23ClNO2S/c27-22-6-10-25(11-7-22)31-26-12-8-24(9-13-26)30-19-23(29)18-28-16-14-21(15-17-28)20-4-2-1-3-5-20/h1-17,23,29H,18-19H2/q+1
InChIKey
JWDAVXBTLCRIEU-UHFFFAOYSA-N
Compound name
1-[4-(4-chlorophenyl)sulfanylphenoxy]-3-(4-phenylpyridin-1-ium-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

448.1138 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.12108 208.6
[M+Na]+ 471.10302 214.4
[M-H]- 447.10652 217.9
[M+NH4]+ 466.14762 215.6
[M+K]+ 487.07696 200.2
[M+H-H2O]+ 431.11106 200.4
[M+HCOO]- 493.11200 218.0
[M+CH3COO]- 507.12765 218.5
[M+Na-2H]- 469.08847 210.7
[M]+ 448.11325 211.3
[M]- 448.11435 211.3
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

patents stripe