CID 135484877

Nsc651682

Structural Information

Molecular Formula
C22H16N8O12S2
SMILES
C1=CC(=C(C=C1N=NC2=C(NNC2=O)C(=O)O)S(=O)(=O)O)/C=C/C3=C(C=C(C=C3)N=NC4=C(NNC4=O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H16N8O12S2/c31-19-15(17(21(33)34)27-29-19)25-23-11-5-3-9(13(7-11)43(37,38)39)1-2-10-4-6-12(8-14(10)44(40,41)42)24-26-16-18(22(35)36)28-30-20(16)32/h1-8H,(H,33,34)(H,35,36)(H2,27,29,31)(H2,28,30,32)(H,37,38,39)(H,40,41,42)/b2-1+,25-23?,26-24?
InChIKey
NWOKDZKMMMWPNW-PPXCXYQDSA-N
Compound name
4-[[4-[(E)-2-[4-[(3-carboxy-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-oxo-1,2-dihydropyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.0329 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.04018 227.6
[M+Na]+ 671.02212 236.5
[M-H]- 647.02562 225.5
[M+NH4]+ 666.06672 230.8
[M+K]+ 686.99606 229.2
[M+H-H2O]+ 631.03016 209.7
[M+HCOO]- 693.03110 232.4
[M+CH3COO]- 707.04675 236.2
[M+Na-2H]- 669.00757 234.4
[M]+ 648.03235 254.3
[M]- 648.03345 254.3
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.