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

133
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 212.7
[M+Na]+ 419.04946 223.3
[M-H]- 395.05296 222.2
[M+NH4]+ 414.09406 225.1
[M+K]+ 435.02340 215.7
[M+H-H2O]+ 379.05750 198.7
[M+HCOO]- 441.05844 223.0
[M+CH3COO]- 455.07409 226.9
[M+Na-2H]- 417.03491 210.0
[M]+ 396.05969 210.7
[M]- 396.06079 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