CID 53844016

Dtxsid00889130

Structural Information

Molecular Formula
C20H16N2O3S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)ON=C2C=CC(=C(C#N)C3=CC=CC=C3C)S2
InChI
InChI=1S/C20H16N2O3S2/c1-14-7-9-16(10-8-14)27(23,24)25-22-20-12-11-19(26-20)18(13-21)17-6-4-3-5-15(17)2/h3-12H,1-2H3
InChIKey
GLCCGSHEKBXUGH-UHFFFAOYSA-N
Compound name
[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1251
Patents

396.06024 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.06752 184.0
[M+Na]+ 419.04946 194.8
[M+NH4]+ 414.09406 187.9
[M+K]+ 435.02340 183.7
[M-H]- 395.05296 181.5
[M+Na-2H]- 417.03491 189.0
[M]+ 396.05969 184.9
[M]- 396.06079 184.9
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