CID 110666

Dtxsid10884171

Structural Information

Molecular Formula
C22H20N4O13S4
SMILES
CC1=NN(C(=O)C1N=NC2=C(C3=C(C=C2)C(=CC=C3)S(=O)(=O)O)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C22H20N4O13S4/c1-13-20(22(27)26(25-13)14-5-7-15(8-6-14)40(28,29)12-11-39-43(36,37)38)24-23-18-10-9-16-17(21(18)42(33,34)35)3-2-4-19(16)41(30,31)32/h2-10,20H,11-12H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)
InChIKey
HSLDAOIDTZYRAD-UHFFFAOYSA-N
Compound name
2-[[3-methyl-5-oxo-1-[4-(2-sulfooxyethylsulfonyl)phenyl]-4H-pyrazol-4-yl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

675.99097 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.99825 249.7
[M+Na]+ 698.98019 251.1
[M-H]- 674.98369 251.2
[M+NH4]+ 694.02479 246.1
[M+K]+ 714.95413 245.5
[M+H-H2O]+ 658.98823 243.6
[M+HCOO]- 720.98917 246.5
[M+CH3COO]- 735.00482 259.2
[M+Na-2H]- 696.96564 230.5
[M]+ 675.99042 254.7
[M]- 675.99152 254.7
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.