CID 12116399

94158-90-4

Structural Information

Molecular Formula
C18H17N3O9S3
SMILES
C1=CC(=CC2=C1C=CC(=C2N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)N)S(=O)(=O)O
InChI
InChI=1S/C18H17N3O9S3/c19-17-8-2-12-1-5-15(32(24,25)26)11-16(12)18(17)21-20-13-3-6-14(7-4-13)31(22,23)10-9-30-33(27,28)29/h1-8,11H,9-10,19H2,(H,24,25,26)(H,27,28,29)
InChIKey
PPPAUUNYNGWSAI-UHFFFAOYSA-N
Compound name
7-amino-8-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.0127 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.01998 208.4
[M+Na]+ 538.00192 214.4
[M+NH4]+ 533.04652 210.4
[M+K]+ 553.97586 208.1
[M-H]- 514.00542 208.2
[M+Na-2H]- 535.98737 212.9
[M]+ 515.01215 210.0
[M]- 515.01325 210.0
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.