CID 116859

70729-67-8

Structural Information

Molecular Formula
C21H14N2O6S
SMILES
C1=CC=C2C(=C1)C=C(C(=C2N=NC3=CC4=C(C=C3)C=C(C=C4)S(=O)(=O)O)O)C(=O)O
InChI
InChI=1S/C21H14N2O6S/c24-20-18(21(25)26)11-14-3-1-2-4-17(14)19(20)23-22-15-7-5-13-10-16(30(27,28)29)8-6-12(13)9-15/h1-11,24H,(H,25,26)(H,27,28,29)
InChIKey
IRRCVFBLZNBMEQ-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

422.05725 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.06453 192.4
[M+Na]+ 445.04647 201.1
[M-H]- 421.04997 200.1
[M+NH4]+ 440.09107 203.1
[M+K]+ 461.02041 196.6
[M+H-H2O]+ 405.05451 183.8
[M+HCOO]- 467.05545 209.4
[M+CH3COO]- 481.07110 227.0
[M+Na-2H]- 443.03192 200.6
[M]+ 422.05670 198.3
[M]- 422.05780 198.3
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.