CID 136072292

89923-63-7

Structural Information

Molecular Formula
C17H13ClN2O9S2
SMILES
COC1=C(C=C(C(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)S(=O)(=O)O)S(=O)(=O)O)O)Cl
InChI
InChI=1S/C17H13ClN2O9S2/c1-29-14-7-12(13(21)6-11(14)18)19-20-16-15(31(26,27)28)5-8-4-9(30(23,24)25)2-3-10(8)17(16)22/h2-7,21-22H,1H3,(H,23,24,25)(H,26,27,28)
InChIKey
JNBKVSQJBQUSER-UHFFFAOYSA-N
Compound name
3-[(4-chloro-2-hydroxy-5-methoxyphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.9751 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.98238 199.7
[M+Na]+ 510.96432 207.7
[M-H]- 486.96782 204.8
[M+NH4]+ 506.00892 207.1
[M+K]+ 526.93826 202.9
[M+H-H2O]+ 470.97236 193.6
[M+HCOO]- 532.97330 205.7
[M+CH3COO]- 546.98895 231.8
[M+Na-2H]- 508.94977 207.2
[M]+ 487.97455 209.3
[M]- 487.97565 209.3
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.