CID 10454687

155862-91-2

Structural Information

Molecular Formula
C18H16N3O2S
SMILES
COC1=CC=C(C=C1)C2=CN=C(O2)C3=CC=[N+](C=C3)CCN=C=S
InChI
InChI=1S/C18H16N3O2S/c1-22-16-4-2-14(3-5-16)17-12-20-18(23-17)15-6-9-21(10-7-15)11-8-19-13-24/h2-7,9-10,12H,8,11H2,1H3/q+1
InChIKey
BSBZULGPUMHOPX-UHFFFAOYSA-N
Compound name
2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

338.0963 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.10358 180.4
[M+Na]+ 361.08552 189.7
[M-H]- 337.08902 190.5
[M+NH4]+ 356.13012 192.4
[M+K]+ 377.05946 179.4
[M+H-H2O]+ 321.09356 173.3
[M+HCOO]- 383.09450 200.2
[M+CH3COO]- 397.11015 204.6
[M+Na-2H]- 359.07097 184.8
[M]+ 338.09575 184.8
[M]- 338.09685 184.8
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.