CID 40493

Acid red 186

Structural Information

Molecular Formula
C20H16N4O8S2
SMILES
CC1=C(C(=O)N(N1)C2=CC(=CC=C2)S(=O)(=O)O)N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)O)O
InChI
InChI=1S/C20H16N4O8S2/c1-11-18(20(26)24(23-11)12-5-4-6-13(9-12)33(27,28)29)21-22-19-15-8-3-2-7-14(15)17(10-16(19)25)34(30,31)32/h2-10,23,25H,1H3,(H,27,28,29)(H,30,31,32)
InChIKey
WXWWCUIMZSEWIP-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

504.04095 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.04823 214.2
[M+Na]+ 527.03017 223.6
[M-H]- 503.03367 220.9
[M+NH4]+ 522.07477 219.2
[M+K]+ 543.00411 217.4
[M+H-H2O]+ 487.03821 206.8
[M+HCOO]- 549.03915 224.7
[M+CH3COO]- 563.05480 235.2
[M+Na-2H]- 525.01562 220.7
[M]+ 504.04040 221.1
[M]- 504.04150 221.1
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.