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 211.8
[M+Na]+ 538.06392 214.9
[M-H]- 514.06742 222.7
[M+NH4]+ 533.10852 215.4
[M+K]+ 554.03786 209.2
[M+H-H2O]+ 498.07196 204.1
[M+HCOO]- 560.07290 234.2
[M+CH3COO]- 574.08855 246.2
[M+Na-2H]- 536.04937 219.4
[M]+ 515.07415 216.2
[M]- 515.07525 216.2
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.