CID 172496

Einecs 274-440-9

Structural Information

Molecular Formula
C26H20ClN7O10S3
SMILES
CN(C1=CC2=CC(=C(C(=C2C=C1)O)N=NC3=CC=CC=C3S(=O)(=O)O)S(=O)(=O)O)C4=NC(=NC(=N4)NC5=CC=C(C=C5)S(=O)(=O)O)Cl
InChI
InChI=1S/C26H20ClN7O10S3/c1-34(26-30-24(27)29-25(31-26)28-15-6-9-17(10-7-15)45(36,37)38)16-8-11-18-14(12-16)13-21(47(42,43)44)22(23(18)35)33-32-19-4-2-3-5-20(19)46(39,40)41/h2-13,35H,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,28,29,30,31)
InChIKey
BTLHMGGJXUDMRJ-UHFFFAOYSA-N
Compound name
7-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]-methylamino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

721.0122 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.01948 230.0
[M+Na]+ 744.00142 243.0
[M-H]- 720.00492 229.3
[M+NH4]+ 739.04602 235.2
[M+K]+ 759.97536 226.9
[M+H-H2O]+ 704.00946 214.7
[M+HCOO]- 766.01040 236.9
[M+CH3COO]- 780.02605 276.2
[M+Na-2H]- 741.98687 247.2
[M]+ 721.01165 266.8
[M]- 721.01275 266.8
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.