CID 165831

10142-78-6

Structural Information

Molecular Formula
C37H27N5O6S2
SMILES
CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC=CC7=C6C=CC=C7S(=O)(=O)O)C=CC=C3S(=O)(=O)O
InChI
InChI=1S/C37H27N5O6S2/c1-23-15-17-24(18-16-23)38-34-22-21-33(29-11-6-14-36(37(29)34)50(46,47)48)42-41-32-20-19-31(25-7-2-3-8-26(25)32)40-39-30-12-4-10-28-27(30)9-5-13-35(28)49(43,44)45/h2-22,38H,1H3,(H,43,44,45)(H,46,47,48)
InChIKey
QRMSVCFDFPPJEU-UHFFFAOYSA-N
Compound name
8-(4-methylanilino)-5-[[4-[(5-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.14026 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.14754 253.2
[M+Na]+ 724.12948 258.3
[M-H]- 700.13298 266.9
[M+NH4]+ 719.17408 253.0
[M+K]+ 740.10342 253.8
[M+H-H2O]+ 684.13752 239.6
[M+HCOO]- 746.13846 267.2
[M+CH3COO]- 760.15411 257.4
[M+Na-2H]- 722.11493 268.3
[M]+ 701.13971 260.0
[M]- 701.14081 260.0
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.