CID 126843348

C.i. reactive blue 52

Structural Information

Molecular Formula
C25H17Cl3N6O9S2
SMILES
C1=CC=C(C=C1)C(C=NC2=CC(=CC(=C2O)NC3=C(C(=NC(=N3)Cl)Cl)Cl)S(=O)(=O)O)N=NC4=C(C=C(C=C4)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C25H17Cl3N6O9S2/c26-20-22(27)31-25(28)32-23(20)30-18-10-14(45(41,42)43)9-17(21(18)35)29-11-19(12-4-2-1-3-5-12)34-33-16-7-6-13(44(38,39)40)8-15(16)24(36)37/h1-11,19,35H,(H,36,37)(H,30,31,32)(H,38,39,40)(H,41,42,43)
InChIKey
IHSVPGOOKIQSJN-UHFFFAOYSA-N
Compound name
2-[[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethyl]diazenyl]-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

713.9564 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.96368 236.8
[M+Na]+ 736.94562 241.0
[M-H]- 712.94912 244.9
[M+NH4]+ 731.99022 232.7
[M+K]+ 752.91956 237.4
[M+H-H2O]+ 696.95366 229.6
[M+HCOO]- 758.95460 233.9
[M+CH3COO]- 772.97025 273.2
[M+Na-2H]- 734.93107 243.6
[M]+ 713.95585 246.1
[M]- 713.95695 246.1
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.