CID 136033695

Einecs 275-661-3

Structural Information

Molecular Formula
C20H12Cl3N5O8S2
SMILES
C1=CC2=C(C(=C(C=C2C=C1NC3=C(C(=NC(=N3)Cl)Cl)Cl)S(=O)(=O)O)N=NC4=C(C=CC(=C4)S(=O)(=O)O)O)O
InChI
InChI=1S/C20H12Cl3N5O8S2/c21-15-18(22)25-20(23)26-19(15)24-9-1-3-11-8(5-9)6-14(38(34,35)36)16(17(11)30)28-27-12-7-10(37(31,32)33)2-4-13(12)29/h1-7,29-30H,(H,24,25,26)(H,31,32,33)(H,34,35,36)
InChIKey
FEJPZBSWZNGPLU-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]-7-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

618.9193 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.92658 219.6
[M+Na]+ 641.90852 227.9
[M-H]- 617.91202 225.0
[M+NH4]+ 636.95312 220.6
[M+K]+ 657.88246 223.1
[M+H-H2O]+ 601.91656 214.3
[M+HCOO]- 663.91750 215.4
[M+CH3COO]- 677.93315 254.4
[M+Na-2H]- 639.89397 227.4
[M]+ 618.91875 229.1
[M]- 618.91985 229.1
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.