CID 136146437

Ec 400-380-1

Structural Information

Molecular Formula
C28H24ClN7O8S2
SMILES
CC1=CC=CC=C1N(C)C2=NC(=NC(=N2)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=C(C=C(C=C5)OC)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C28H24ClN7O8S2/c1-15-6-4-5-7-21(15)36(2)28-32-26(29)31-27(33-28)30-17-8-10-19-16(12-17)13-23(46(41,42)43)24(25(19)37)35-34-20-11-9-18(44-3)14-22(20)45(38,39)40/h4-14,37H,1-3H3,(H,38,39,40)(H,41,42,43)(H,30,31,32,33)
InChIKey
FULFSXTWFULQOW-UHFFFAOYSA-N
Compound name
7-[[4-chloro-6-(N,2-dimethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

685.0816 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.08888 246.7
[M+Na]+ 708.07082 252.1
[M-H]- 684.07432 256.0
[M+NH4]+ 703.11542 242.3
[M+K]+ 724.04476 247.8
[M+H-H2O]+ 668.07886 235.9
[M+HCOO]- 730.07980 251.5
[M+CH3COO]- 744.09545 278.2
[M+Na-2H]- 706.05627 256.8
[M]+ 685.08105 256.4
[M]- 685.08215 256.4
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.