CID 16217599

1034443-41-8

Structural Information

Molecular Formula
C19H18N3O2S
SMILES
COC1=CC=C(C=C1)C2=CN=C(O2)C3=CC=[N+](C=C3)CCCN=C=S
InChI
InChI=1S/C19H18N3O2S/c1-23-17-5-3-15(4-6-17)18-13-21-19(24-18)16-7-11-22(12-8-16)10-2-9-20-14-25/h3-8,11-13H,2,9-10H2,1H3/q+1
InChIKey
ZHZARCADTXYMNY-UHFFFAOYSA-N
Compound name
2-[1-(3-isothiocyanatopropyl)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

352.11197 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.11925 184.9
[M+Na]+ 375.10119 193.7
[M-H]- 351.10469 194.8
[M+NH4]+ 370.14579 196.3
[M+K]+ 391.07513 183.2
[M+H-H2O]+ 335.10923 177.6
[M+HCOO]- 397.11017 204.3
[M+CH3COO]- 411.12582 207.5
[M+Na-2H]- 373.08664 188.8
[M]+ 352.11142 189.6
[M]- 352.11252 189.6
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.