CID 103302

65152-16-1

Structural Information

Molecular Formula
C17H14ClN3O6S2
SMILES
CC1=CC(=C(C=C1Cl)N=NC2=CC(=C(C3=CC=CC=C32)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C17H14ClN3O6S2/c1-9-6-15(28(22,23)24)14(7-12(9)18)21-20-13-8-16(29(25,26)27)17(19)11-5-3-2-4-10(11)13/h2-8H,19H2,1H3,(H,22,23,24)(H,25,26,27)
InChIKey
HLEOPVOFACHCGN-UHFFFAOYSA-N
Compound name
1-amino-4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.00125 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.00853 198.3
[M+Na]+ 477.99047 207.3
[M-H]- 453.99397 205.4
[M+NH4]+ 473.03507 208.2
[M+K]+ 493.96441 200.9
[M+H-H2O]+ 437.99851 191.8
[M+HCOO]- 499.99945 207.0
[M+CH3COO]- 514.01510 232.0
[M+Na-2H]- 475.97592 205.0
[M]+ 455.00070 205.2
[M]- 455.00180 205.2
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.