CID 11754878

155862-89-8

Structural Information

Molecular Formula
C23H18N3O2S
SMILES
COC1=CC=C(C=C1)C2=CN=C(O2)C3=CC=[N+](C=C3)CC4=CC(=CC=C4)N=C=S
InChI
InChI=1S/C23H18N3O2S/c1-27-21-7-5-18(6-8-21)22-14-24-23(28-22)19-9-11-26(12-10-19)15-17-3-2-4-20(13-17)25-16-29/h2-14H,15H2,1H3/q+1
InChIKey
QUHKJMACTUXRMU-UHFFFAOYSA-N
Compound name
2-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.11197 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.11925 191.7
[M+Na]+ 423.10119 211.0
[M+NH4]+ 418.14579 200.7
[M+K]+ 439.07513 201.7
[M-H]- 399.10469 203.2
[M+Na-2H]- 421.08664 204.5
[M]+ 400.11142 198.8
[M]- 400.11252 198.8
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.