CID 135489863

Nsc685895

Structural Information

Molecular Formula
C28H19N2O5S
SMILES
C1=CC=C(C=C1)C(=C2C=C[N+](=C3/C(=N/S(=O)(=O)C4=CC=CC=C4)/C(=O)C5=CC=CC=C5C3=O)C=C2)O
InChI
InChI=1S/C28H18N2O5S/c31-26(19-9-3-1-4-10-19)20-15-17-30(18-16-20)25-24(29-36(34,35)21-11-5-2-6-12-21)27(32)22-13-7-8-14-23(22)28(25)33/h1-18H/p+1
InChIKey
QYIOCQCFJBHHCB-UHFFFAOYSA-O
Compound name
(NZ)-N-[3-[4-[hydroxy(phenyl)methylidene]pyridin-1-ium-1-ylidene]-1,4-dioxonaphthalen-2-ylidene]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.10147 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.10875 222.7
[M+Na]+ 518.09069 230.2
[M-H]- 494.09419 234.9
[M+NH4]+ 513.13529 227.4
[M+K]+ 534.06463 216.7
[M+H-H2O]+ 478.09873 212.9
[M+HCOO]- 540.09967 237.4
[M+CH3COO]- 554.11532 228.7
[M+Na-2H]- 516.07614 228.9
[M]+ 495.10092 222.3
[M]- 495.10202 222.3
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.