CID 3034861

Einecs 269-713-4

Structural Information

Molecular Formula
C31H25N3O3S
SMILES
C1=CC=C(C=C1)NC2=CC=C(C=C2)C(=C3C=CC(=NC4=CC=CC=C4S(=O)(=O)O)C=C3)C5=CC=C(C=C5)N
InChI
InChI=1S/C31H25N3O3S/c32-25-16-10-22(11-17-25)31(23-12-18-27(19-13-23)33-26-6-2-1-3-7-26)24-14-20-28(21-15-24)34-29-8-4-5-9-30(29)38(35,36)37/h1-21,33H,32H2,(H,35,36,37)
InChIKey
AUBMTRZINYIPSH-UHFFFAOYSA-N
Compound name
2-[[4-[(4-aminophenyl)-(4-anilinophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.1617 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.16898 223.1
[M+Na]+ 542.15092 226.7
[M-H]- 518.15442 236.6
[M+NH4]+ 537.19552 226.5
[M+K]+ 558.12486 218.4
[M+H-H2O]+ 502.15896 210.8
[M+HCOO]- 564.15990 239.6
[M+CH3COO]- 578.17555 229.1
[M+Na-2H]- 540.13637 225.6
[M]+ 519.16115 219.3
[M]- 519.16225 219.3
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.