CID 3085834

72749-64-5

Structural Information

Molecular Formula
C19H18N2O14S4
SMILES
COC1=C(C=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C19H18N2O14S4/c1-34-15-5-2-12(10-16(15)36(23,24)7-6-35-39(31,32)33)20-21-18-17(38(28,29)30)9-11-8-13(37(25,26)27)3-4-14(11)19(18)22/h2-5,8-10,22H,6-7H2,1H3,(H,25,26,27)(H,28,29,30)(H,31,32,33)
InChIKey
ALFVCRVBICXWBF-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[[4-methoxy-3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.9641 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.97138 232.9
[M+Na]+ 648.95332 232.4
[M-H]- 624.95682 231.1
[M+NH4]+ 643.99792 230.4
[M+K]+ 664.92726 226.6
[M+H-H2O]+ 608.96136 224.3
[M+HCOO]- 670.96230 229.8
[M+CH3COO]- 684.97795 249.9
[M+Na-2H]- 646.93877 250.1
[M]+ 625.96355 238.0
[M]- 625.96465 238.0
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.