CID 5702669

42825-73-0

Structural Information

Molecular Formula
C14H19N2O3S2
SMILES
C1CSC(=[N+]1CCCS(=O)(=O)O)/C=C/NC2=CC=CC=C2
InChI
InChI=1S/C14H18N2O3S2/c17-21(18,19)12-4-9-16-10-11-20-14(16)7-8-15-13-5-2-1-3-6-13/h1-3,5-8H,4,9-12H2,(H,17,18,19)/p+1
InChIKey
DMMOMOLSKPDLPY-UHFFFAOYSA-O
Compound name
3-[2-[(E)-2-anilinoethenyl]-4,5-dihydro-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

327.0837 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.090976 172.7
[M+Na]+ 350.072918 178.8
[M-H]- 326.076424 176.3
[M+NH4]+ 345.117523 186.3
[M+K]+ 366.046858 166.8
[M+H-H2O]+ 310.080960 168.4
[M+HCOO]- 372.081901 183.4
[M+CH3COO]- 386.097551 193.0
[M+Na-2H]- 348.058366 175.9
[M]+ 327.08315142 172.3
[M]- 327.08424858 172.3
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

No patent data available for this compound.