CID 16220117

Xylene cyanole ff

Structural Information

Molecular Formula
C25H28N2O6S2
SMILES
CCNC1=C(C=C(C=C1)/C(=C/2\C=CC(=NCC)C(=C2)C)/C3=C(C=C(C=C3)S(=O)(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C25H28N2O6S2/c1-5-26-22-11-7-18(13-16(22)3)25(19-8-12-23(27-6-2)17(4)14-19)21-10-9-20(34(28,29)30)15-24(21)35(31,32)33/h7-15,26H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33)/b25-19-,27-23?
InChIKey
UZZRJWHLVOAXAU-RCXWFMEGSA-N
Compound name
4-[(Z)-[4-(ethylamino)-3-methylphenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1917
Patents

516.13885 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.14613 219.3
[M+Na]+ 539.12807 228.3
[M+NH4]+ 534.17267 222.4
[M+K]+ 555.10201 220.6
[M-H]- 515.13157 222.0
[M+Na-2H]- 537.11352 224.8
[M]+ 516.13830 222.0
[M]- 516.13940 222.0
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.