CID 29647

1-naphthalenesulfonic acid, 5-hydroxy-6-[[2-methoxy-5-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, disodium salt

Structural Information

Molecular Formula
C18H16N2O10S3
SMILES
C1=CC(=CC(=C1)S(=O)(=O)CCOS(=O)(=O)O)N=NC2=C(C3=C(C=C2)C(=CC=C3)S(=O)(=O)O)O
InChI
InChI=1S/C18H16N2O10S3/c21-18-15-5-2-6-17(32(24,25)26)14(15)7-8-16(18)20-19-12-3-1-4-13(11-12)31(22,23)10-9-30-33(27,28)29/h1-8,11,21H,9-10H2,(H,24,25,26)(H,27,28,29)
InChIKey
WMRDKLIKSFCORD-UHFFFAOYSA-N
Compound name
5-hydroxy-6-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

139
Patents

515.9967 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.00398 212.3
[M+Na]+ 538.98592 216.4
[M-H]- 514.98942 215.1
[M+NH4]+ 534.03052 216.6
[M+K]+ 554.95986 210.7
[M+H-H2O]+ 498.99396 204.1
[M+HCOO]- 560.99490 217.2
[M+CH3COO]- 575.01055 234.4
[M+Na-2H]- 536.97137 224.2
[M]+ 515.99615 218.4
[M]- 515.99725 218.4
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.