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)-1-pyridinyl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

97
Patents

374.04288 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.050156 185.0
[M+Na]+ 397.032098 192.5
[M-H]- 373.035604 186.2
[M+NH4]+ 392.076703 196.2
[M+K]+ 413.006038 184.0
[M+H-H2O]+ 357.040140 179.3
[M+HCOO]- 419.041081 185.9
[M+CH3COO]- 433.056731 207.8
[M+Na-2H]- 395.017546 180.9
[M]+ 374.04233142 185.6
[M]- 374.04342858 185.6
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

patents stripe