CID 5702669

Einecs 255-958-4

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
1
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]+ 328.09098 172.7
[M+Na]+ 350.07292 178.8
[M-H]- 326.07642 176.3
[M+NH4]+ 345.11752 186.3
[M+K]+ 366.04686 166.8
[M+H-H2O]+ 310.08096 168.4
[M+HCOO]- 372.08190 183.4
[M+CH3COO]- 386.09755 193.0
[M+Na-2H]- 348.05837 175.9
[M]+ 327.08315 172.3
[M]- 327.08425 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.