CID 105810

Einecs 267-374-7

Structural Information

Molecular Formula
C19H19N3O12S4
SMILES
CNC1=C(C2=C(C=C1)C=C(C=C2)S(=O)(=O)O)N=NC3=C(C=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C19H19N3O12S4/c1-20-17-6-2-12-10-14(36(25,26)27)3-5-15(12)19(17)22-21-16-7-4-13(11-18(16)37(28,29)30)35(23,24)9-8-34-38(31,32)33/h2-7,10-11,20H,8-9H2,1H3,(H,25,26,27)(H,28,29,30)(H,31,32,33)
InChIKey
QFHVNFXTQMXLJB-UHFFFAOYSA-N
Compound name
6-(methylamino)-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

608.98517 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.99245 225.2
[M+Na]+ 631.97439 228.0
[M+NH4]+ 627.01899 224.7
[M+K]+ 647.94833 223.0
[M-H]- 607.97789 222.4
[M+Na-2H]- 629.95984 228.0
[M]+ 608.98462 225.8
[M]- 608.98572 225.8
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