CID 136274496

1078160-70-9

Structural Information

Molecular Formula
C19H18N2O11S3
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)CCOS(=O)(=O)O)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O
InChI
InChI=1S/C19H18N2O11S3/c1-31-18-7-4-13(33(23,24)9-8-32-35(28,29)30)11-16(18)20-21-19-15-5-3-14(34(25,26)27)10-12(15)2-6-17(19)22/h2-7,10-11,22H,8-9H2,1H3,(H,25,26,27)(H,28,29,30)
InChIKey
YFOIGQYMYCXZSS-UHFFFAOYSA-N
Compound name
6-hydroxy-5-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

546.00726 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.01454 217.9
[M+Na]+ 568.99648 221.3
[M-H]- 544.99998 220.5
[M+NH4]+ 564.04108 220.9
[M+K]+ 584.97042 216.5
[M+H-H2O]+ 529.00452 209.3
[M+HCOO]- 591.00546 222.4
[M+CH3COO]- 605.02111 240.7
[M+Na-2H]- 566.98193 229.8
[M]+ 546.00671 225.7
[M]- 546.00781 225.8
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.