CID 172646

Einecs 274-952-2

Structural Information

Molecular Formula
C25H18ClN9O12S3
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)S(=O)(=O)O)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C25H18ClN9O12S3/c26-23-29-24(27-12-1-6-15(7-2-12)48(39,40)41)31-25(30-23)28-13-3-10-18(50(45,46)47)17(11-13)32-33-19-20(22(37)38)34-35(21(19)36)14-4-8-16(9-5-14)49(42,43)44/h1-11,19H,(H,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,27,28,29,30,31)
InChIKey
ITAFCORVUBTOLF-UHFFFAOYSA-N
Compound name
4-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

766.99255 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.99983 229.2
[M+Na]+ 789.98177 241.3
[M-H]- 765.98527 226.7
[M+NH4]+ 785.02637 233.3
[M+K]+ 805.95571 226.7
[M+H-H2O]+ 749.98981 212.9
[M+HCOO]- 811.99075 234.9
[M+CH3COO]- 826.00640 238.5
[M+Na-2H]- 787.96722 239.1
[M]+ 766.99200 260.9
[M]- 766.99310 260.9
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.