CID 177843277

Dtxsid501369890

Structural Information

Molecular Formula
C13H16N2O9S2
SMILES
CCOC(=O)CC(=NNC1=C(C=CC(=C1)S(=O)(=O)O)S(=O)(=O)O)C(=O)C
InChI
InChI=1S/C13H16N2O9S2/c1-3-24-13(17)7-10(8(2)16)14-15-11-6-9(25(18,19)20)4-5-12(11)26(21,22)23/h4-6,15H,3,7H2,1-2H3,(H,18,19,20)(H,21,22,23)
InChIKey
FNMCQLBVFZUQLJ-UHFFFAOYSA-N
Compound name
2-[2-(1-ethoxy-1,4-dioxopentan-3-ylidene)hydrazinyl]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

408.02972 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.03700 184.9
[M+Na]+ 431.01894 188.0
[M-H]- 407.02244 185.5
[M+NH4]+ 426.06354 193.2
[M+K]+ 446.99288 185.1
[M+H-H2O]+ 391.02698 177.4
[M+HCOO]- 453.02792 193.9
[M+CH3COO]- 467.04357 217.6
[M+Na-2H]- 429.00439 187.6
[M]+ 408.02917 190.4
[M]- 408.03027 190.4
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.