CID 136086463

72906-17-3

Structural Information

Molecular Formula
C19H15N5O11S2
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)O)N=NC2=C(C=C(C(=C2)N=NC3=C(C=C(C=C3)[N+](=O)[O-])S(=O)(=O)O)O)O
InChI
InChI=1S/C19H15N5O11S2/c1-35-18-5-3-11(36(29,30)31)7-15(18)23-22-14-8-13(16(25)9-17(14)26)21-20-12-4-2-10(24(27)28)6-19(12)37(32,33)34/h2-9,25-26H,1H3,(H,29,30,31)(H,32,33,34)
InChIKey
OEFRMFJUXSZUKP-UHFFFAOYSA-N
Compound name
2-[[2,4-dihydroxy-5-[(2-methoxy-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.02094 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.02822 213.9
[M+Na]+ 576.01016 215.3
[M-H]- 552.01366 221.9
[M+NH4]+ 571.05476 214.6
[M+K]+ 591.98410 208.2
[M+H-H2O]+ 536.01820 206.4
[M+HCOO]- 598.01914 229.4
[M+CH3COO]- 612.03479 245.5
[M+Na-2H]- 573.99561 226.6
[M]+ 553.02039 217.2
[M]- 553.02149 217.2
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.