CID 74953526

852246-52-7

Structural Information

Molecular Formula
C20H16N2O3S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)ON=C2C(=C(C#N)C3=CC=CC=C3C)C=CS2
InChI
InChI=1S/C20H16N2O3S2/c1-14-7-9-16(10-8-14)27(23,24)25-22-20-18(11-12-26-20)19(13-21)17-6-4-3-5-15(17)2/h3-12H,1-2H3
InChIKey
SJFUUYIYTZCECB-UHFFFAOYSA-N
Compound name
[[3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

119
Patents

396.06024 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.067516 212.7
[M+Na]+ 419.049458 223.3
[M-H]- 395.052964 222.2
[M+NH4]+ 414.094063 225.1
[M+K]+ 435.023398 215.7
[M+H-H2O]+ 379.057500 198.7
[M+HCOO]- 441.058441 223.0
[M+CH3COO]- 455.074091 226.9
[M+Na-2H]- 417.034906 210.0
[M]+ 396.05969142 210.7
[M]- 396.06078858 210.7
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