CID 100988

59223-29-9

Structural Information

Molecular Formula
C17H14ClN3O7S2
SMILES
CC1=CC(=C(C=C1Cl)S(=O)(=O)O)N=NC2=C(C=CC3=CC(=CC(=C32)O)S(=O)(=O)O)N
InChI
InChI=1S/C17H14ClN3O7S2/c1-8-4-13(15(7-11(8)18)30(26,27)28)20-21-17-12(19)3-2-9-5-10(29(23,24)25)6-14(22)16(9)17/h2-7,22H,19H2,1H3,(H,23,24,25)(H,26,27,28)
InChIKey
QFEWOTSBMWXFIZ-UHFFFAOYSA-N
Compound name
6-amino-5-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.99615 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.00343 199.9
[M+Na]+ 493.98537 208.5
[M-H]- 469.98887 205.7
[M+NH4]+ 489.02997 208.4
[M+K]+ 509.95931 202.4
[M+H-H2O]+ 453.99341 193.7
[M+HCOO]- 515.99435 207.2
[M+CH3COO]- 530.01000 233.9
[M+Na-2H]- 491.97082 206.4
[M]+ 470.99560 206.8
[M]- 470.99670 206.8
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.