CID 72694

6330-82-1

Structural Information

Molecular Formula
C24H20N4O7S2
SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC=C(C=C2)N)N=NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H20N4O7S2/c1-14-10-18(26-24(29)15-2-5-17(25)6-3-15)8-9-22(14)28-27-19-7-4-16-11-20(36(30,31)32)13-23(21(16)12-19)37(33,34)35/h2-13H,25H2,1H3,(H,26,29)(H,30,31,32)(H,33,34,35)
InChIKey
QFODNPVMQLYJIE-UHFFFAOYSA-N
Compound name
7-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

540.07733 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.08461 220.2
[M+Na]+ 563.06655 225.1
[M-H]- 539.07005 228.6
[M+NH4]+ 558.11115 224.1
[M+K]+ 579.04049 220.0
[M+H-H2O]+ 523.07459 210.3
[M+HCOO]- 585.07553 232.3
[M+CH3COO]- 599.09118 252.6
[M+Na-2H]- 561.05200 228.2
[M]+ 540.07678 223.8
[M]- 540.07788 223.8
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.