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 199.8
[M+Na]+ 423.10119 208.9
[M-H]- 399.10469 212.8
[M+NH4]+ 418.14579 208.8
[M+K]+ 439.07513 197.1
[M+H-H2O]+ 383.10923 191.3
[M+HCOO]- 445.11017 218.9
[M+CH3COO]- 459.12582 216.7
[M+Na-2H]- 421.08664 203.0
[M]+ 400.11142 203.5
[M]- 400.11252 203.5
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.