CID 105985

Einecs 267-592-2

Structural Information

Molecular Formula
C18H16N2O11S3
SMILES
C1=CC=C2C(=C1)C(=CC(=C2O)N=NC3=C(C=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C18H16N2O11S3/c21-16-9-11(32(23,24)8-7-31-34(28,29)30)5-6-14(16)19-20-15-10-17(33(25,26)27)12-3-1-2-4-13(12)18(15)22/h1-6,9-10,21-22H,7-8H2,(H,25,26,27)(H,28,29,30)
InChIKey
XUKKENINFZLRMM-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

531.99164 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.99892 212.9
[M+Na]+ 554.98086 216.2
[M-H]- 530.98436 214.3
[M+NH4]+ 550.02546 215.7
[M+K]+ 570.95480 210.9
[M+H-H2O]+ 514.98890 204.8
[M+HCOO]- 576.98984 216.3
[M+CH3COO]- 591.00549 236.4
[M+Na-2H]- 552.96631 225.0
[M]+ 531.99109 218.9
[M]- 531.99219 218.9
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.