CID 6436913

Einecs 220-167-5

Structural Information

Molecular Formula
C25H28N2O6S2
SMILES
CCNC1=C(C=C(C=C1)CCN=C2C=C/C(=C\C3=C(C=C(C=C3)S(=O)(=O)O)S(=O)(=O)O)/C=C2C)C
InChI
InChI=1S/C25H28N2O6S2/c1-4-26-23-9-5-19(13-17(23)2)11-12-27-24-10-6-20(14-18(24)3)15-21-7-8-22(34(28,29)30)16-25(21)35(31,32)33/h5-10,13-16,26H,4,11-12H2,1-3H3,(H,28,29,30)(H,31,32,33)/b20-15+,27-24?
InChIKey
QSCFWEMDHBJTDY-IOPUFQEFSA-N
Compound name
4-[(E)-[4-[2-[4-(ethylamino)-3-methylphenyl]ethylimino]-3-methylcyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

516.13885 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.14613 220.5
[M+Na]+ 539.12807 229.9
[M+NH4]+ 534.17267 223.7
[M+K]+ 555.10201 221.3
[M-H]- 515.13157 223.4
[M+Na-2H]- 537.11352 226.2
[M]+ 516.13830 223.4
[M]- 516.13940 223.4
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

No patent data available for this compound.