CID 104183

85536-93-2

Structural Information

Molecular Formula
C18H17N3O12S4
SMILES
C1=CC2=C(C=CC(=C2N=NC3=C(C=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)N)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C18H17N3O12S4/c19-14-6-5-12-13(2-1-3-16(12)35(24,25)26)18(14)21-20-15-7-4-11(10-17(15)36(27,28)29)34(22,23)9-8-33-37(30,31)32/h1-7,10H,8-9,19H2,(H,24,25,26)(H,27,28,29)(H,30,31,32)
InChIKey
UICXRGMIUUBVMW-UHFFFAOYSA-N
Compound name
6-amino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

594.9695 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.97678 221.7
[M+Na]+ 617.95872 224.5
[M+NH4]+ 613.00332 221.2
[M+K]+ 633.93266 219.8
[M-H]- 593.96222 218.8
[M+Na-2H]- 615.94417 224.2
[M]+ 594.96895 222.3
[M]- 594.97005 222.3
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

patents stripe