CID 2735018

63148-81-2

Structural Information

Molecular Formula
C24H27N2O4S
SMILES
CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC(=C(C=C3)OC)S(=O)(=O)O
InChI
InChI=1S/C24H26N2O4S/c1-25(2)20-11-6-17(7-12-20)24(18-8-13-21(14-9-18)26(3)4)19-10-15-22(30-5)23(16-19)31(27,28)29/h6-16H,1-5H3/p+1
InChIKey
ZBNXZDUJGJNFHA-UHFFFAOYSA-O
Compound name
[4-[[4-(dimethylamino)phenyl]-(4-methoxy-3-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.16916 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.17644 205.2
[M+Na]+ 462.15838 209.1
[M-H]- 438.16188 215.8
[M+NH4]+ 457.20298 214.0
[M+K]+ 478.13232 199.7
[M+H-H2O]+ 422.16642 197.9
[M+HCOO]- 484.16736 220.6
[M+CH3COO]- 498.18301 228.1
[M+Na-2H]- 460.14383 206.7
[M]+ 439.16861 206.5
[M]- 439.16971 206.5
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.