CID 112878

62609-95-4

Structural Information

Molecular Formula
C20H16N4O10S3
SMILES
CC1=NN(C(=O)C1N=NC2=CC3=C(C=CC=C3S(=O)(=O)O)C(=C2)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O
InChI
InChI=1S/C20H16N4O10S3/c1-11-19(20(25)24(23-11)13-5-7-14(8-6-13)35(26,27)28)22-21-12-9-16-15(18(10-12)37(32,33)34)3-2-4-17(16)36(29,30)31/h2-10,19H,1H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)
InChIKey
FXOBXXVFZKDNDD-UHFFFAOYSA-N
Compound name
3-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

568.00287 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.01015 227.4
[M+Na]+ 590.99209 233.4
[M-H]- 566.99559 232.4
[M+NH4]+ 586.03669 229.5
[M+K]+ 606.96603 227.9
[M+H-H2O]+ 551.00013 221.1
[M+HCOO]- 613.00107 230.5
[M+CH3COO]- 627.01672 245.2
[M+Na-2H]- 588.97754 237.1
[M]+ 568.00232 233.2
[M]- 568.00342 233.2
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.