CID 59071822

72797-23-0

Structural Information

Molecular Formula
C25H29N2O6S2
SMILES
CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC(=C(C=C3)CS(=O)(=O)O)CS(=O)(=O)O
InChI
InChI=1S/C25H28N2O6S2/c1-26(2)23-11-7-18(8-12-23)25(19-9-13-24(14-10-19)27(3)4)20-5-6-21(16-34(28,29)30)22(15-20)17-35(31,32)33/h5-15H,16-17H2,1-4H3,(H-,28,29,30,31,32,33)/p+1
InChIKey
SSVYCOIQTJVHCK-UHFFFAOYSA-O
Compound name
[4-[[3,4-bis(sulfomethyl)phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

517.1467 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.15398 209.8
[M+Na]+ 540.13592 219.9
[M+NH4]+ 535.18052 214.1
[M+K]+ 556.10986 214.0
[M-H]- 516.13942 214.1
[M+Na-2H]- 538.12137 217.3
[M]+ 517.14615 213.4
[M]- 517.14725 213.4
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

patents stripe