CID 109523

68133-27-7

Structural Information

Molecular Formula
C18H17N3O8S2
SMILES
CNC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=C(C=C(C=C3)OC)S(=O)(=O)O)O
InChI
InChI=1S/C18H17N3O8S2/c1-19-11-4-3-10-7-16(31(26,27)28)17(18(22)13(10)8-11)21-20-14-6-5-12(29-2)9-15(14)30(23,24)25/h3-9,19,22H,1-2H3,(H,23,24,25)(H,26,27,28)
InChIKey
XHHWJFFOFMYBHG-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]-6-(methylamino)naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

467.04572 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.05300 201.7
[M+Na]+ 490.03494 210.1
[M+NH4]+ 485.07954 204.8
[M+K]+ 506.00888 204.3
[M-H]- 466.03844 202.9
[M+Na-2H]- 488.02039 206.4
[M]+ 467.04517 203.8
[M]- 467.04627 203.8
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

patents stripe