CID 6328575

Dtxsid601337668

Structural Information

Molecular Formula
C19H22Cl2N6O5S
SMILES
CC1=C(C(=NC(=C1N=NC2=C(C=C(C=C2Cl)Cl)S(=O)(=O)O)NCCCO)NCCCO)C#N
InChI
InChI=1S/C19H22Cl2N6O5S/c1-11-13(10-22)18(23-4-2-6-28)25-19(24-5-3-7-29)16(11)26-27-17-14(21)8-12(20)9-15(17)33(30,31)32/h8-9,28-29H,2-7H2,1H3,(H2,23,24,25)(H,30,31,32)
InChIKey
IPBUSLBXPDZYKV-UHFFFAOYSA-N
Compound name
3,5-dichloro-2-[[5-cyano-2,6-bis(3-hydroxypropylamino)-4-methylpyridin-3-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.07495 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.08223 211.4
[M+Na]+ 539.06417 219.7
[M+NH4]+ 534.10877 211.2
[M+K]+ 555.03811 210.3
[M-H]- 515.06767 206.1
[M+Na-2H]- 537.04962 212.1
[M]+ 516.07440 210.8
[M]- 516.07550 210.8
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

No patent data available for this compound.