CID 54114847

Dtxsid60889131

Structural Information

Molecular Formula
C21H26N2O3S2
SMILES
CCCCCCCCS(=O)(=O)ON=C1C=CC(=C(C#N)C2=CC=CC=C2C)S1
InChI
InChI=1S/C21H26N2O3S2/c1-3-4-5-6-7-10-15-28(24,25)26-23-21-14-13-20(27-21)19(16-22)18-12-9-8-11-17(18)2/h8-9,11-14H,3-7,10,15H2,1-2H3
InChIKey
NJQCJXJLKBJXFL-UHFFFAOYSA-N
Compound name
[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] octane-1-sulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

762
Patents

418.1385 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.14578 214.0
[M+Na]+ 441.12772 221.7
[M-H]- 417.13122 220.3
[M+NH4]+ 436.17232 225.9
[M+K]+ 457.10166 215.1
[M+H-H2O]+ 401.13576 199.9
[M+HCOO]- 463.13670 222.8
[M+CH3COO]- 477.15235 232.0
[M+Na-2H]- 439.11317 210.0
[M]+ 418.13795 214.3
[M]- 418.13905 214.3
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

patents stripe