CID 111627

68833-61-4

Structural Information

Molecular Formula
C21H17N5O9S
SMILES
CC1=CC(=C(C=C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O)OC)N=NC3=CC(=C(C=C3)O)C(=O)O
InChI
InChI=1S/C21H17N5O9S/c1-11-7-17(25-22-12-3-6-18(27)14(8-12)21(28)29)19(35-2)10-16(11)24-23-15-5-4-13(26(30)31)9-20(15)36(32,33)34/h3-10,27H,1-2H3,(H,28,29)(H,32,33,34)
InChIKey
JFQJRJSOKMWDJB-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[[2-methoxy-5-methyl-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

515.0747 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.08198 210.5
[M+Na]+ 538.06392 220.0
[M+NH4]+ 533.10852 212.4
[M+K]+ 554.03786 218.2
[M-H]- 514.06742 215.8
[M+Na-2H]- 536.04937 217.2
[M]+ 515.07415 213.1
[M]- 515.07525 213.1
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.