CID 6450624

(e)-2-butenedioic acid mono(2-((4-(aminosulfonyl)phenyl)sulfonyl)hydrazide)

Structural Information

Molecular Formula
C11H11N3O9S2
SMILES
C1=CC(=C(C=C1S(=O)(=O)N)C(=O)NN)S(=O)(=O)/C(=C/C(=O)O)/C(=O)O
InChI
InChI=1S/C11H11N3O9S2/c12-14-10(17)6-3-5(25(13,22)23)1-2-7(6)24(20,21)8(11(18)19)4-9(15)16/h1-4H,12H2,(H,14,17)(H,15,16)(H,18,19)(H2,13,22,23)/b8-4+
InChIKey
ISICEPYAKYOGKF-XBXARRHUSA-N
Compound name
(E)-2-[2-(hydrazinecarbonyl)-4-sulfamoylphenyl]sulfonylbut-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.99368 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.00096 178.7
[M+Na]+ 415.98290 180.8
[M-H]- 391.98640 176.6
[M+NH4]+ 411.02750 185.4
[M+K]+ 431.95684 177.1
[M+H-H2O]+ 375.99094 171.2
[M+HCOO]- 437.99188 185.4
[M+CH3COO]- 452.00753 215.2
[M+Na-2H]- 413.96835 179.7
[M]+ 392.99313 177.5
[M]- 392.99423 177.5
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

No patent data available for this compound.