CID 454183

3phnn-4,5dimeoco-2,7naphthdiso3h

Structural Information

Molecular Formula
C20H16N2O10S2
SMILES
CC(=O)OC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2OC(=O)C)N=NC3=CC=CC=C3)S(=O)(=O)O
InChI
InChI=1S/C20H16N2O10S2/c1-11(23)31-16-10-15(33(25,26)27)8-13-9-17(34(28,29)30)19(20(18(13)16)32-12(2)24)22-21-14-6-4-3-5-7-14/h3-10H,1-2H3,(H,25,26,27)(H,28,29,30)
InChIKey
CCCHQXUFDLOMEW-UHFFFAOYSA-N
Compound name
4,5-diacetyloxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

508.02463 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.03191 209.3
[M+Na]+ 531.01385 214.2
[M-H]- 507.01735 215.5
[M+NH4]+ 526.05845 215.2
[M+K]+ 546.98779 212.2
[M+H-H2O]+ 491.02189 200.7
[M+HCOO]- 553.02283 219.9
[M+CH3COO]- 567.03848 239.4
[M+Na-2H]- 528.99930 216.3
[M]+ 508.02408 218.8
[M]- 508.02518 218.8
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.