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

90
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 185.0
[M+Na]+ 397.03210 192.5
[M-H]- 373.03560 186.2
[M+NH4]+ 392.07670 196.2
[M+K]+ 413.00604 184.0
[M+H-H2O]+ 357.04014 179.3
[M+HCOO]- 419.04108 185.9
[M+CH3COO]- 433.05673 207.8
[M+Na-2H]- 395.01755 180.9
[M]+ 374.04233 185.6
[M]- 374.04343 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