CID 112621

Einecs 263-963-8

Structural Information

Molecular Formula
C14H18N2O4S3
SMILES
CCN1C(=O)C(=C2C=CN(C=C2)CCCCS(=O)(=O)O)SC1=S
InChI
InChI=1S/C14H18N2O4S3/c1-2-16-13(17)12(22-14(16)21)11-5-8-15(9-6-11)7-3-4-10-23(18,19)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19,20)
InChIKey
VZECRTASUUBTQE-UHFFFAOYSA-N
Compound name
4-[4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)pyridin-1-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

55
Patents

374.04288 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.05016 186.7
[M+Na]+ 397.03210 193.8
[M+NH4]+ 392.07670 191.5
[M+K]+ 413.00604 185.7
[M-H]- 373.03560 185.9
[M+Na-2H]- 395.01755 186.4
[M]+ 374.04233 188.5
[M]- 374.04343 188.5
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

patents stripe