CID 10089778

2-(4-methylphenyl)-6-phenyl-4h-thiopyran-4-ylidene-propanedinitril-1,1-dioxide

Structural Information

Molecular Formula
C21H14N2O2S
SMILES
CC1=CC=C(C=C1)C2=CC(=C(C#N)C#N)C=C(S2(=O)=O)C3=CC=CC=C3
InChI
InChI=1S/C21H14N2O2S/c1-15-7-9-17(10-8-15)21-12-18(19(13-22)14-23)11-20(26(21,24)25)16-5-3-2-4-6-16/h2-12H,1H3
InChIKey
YDOQCPPVNDSSBM-UHFFFAOYSA-N
Compound name
2-[2-(4-methylphenyl)-1,1-dioxo-6-phenylthiopyran-4-ylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

358.0776 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.08488 204.2
[M+Na]+ 381.06682 216.7
[M-H]- 357.07032 211.1
[M+NH4]+ 376.11142 214.1
[M+K]+ 397.04076 206.9
[M+H-H2O]+ 341.07486 188.0
[M+HCOO]- 403.07580 211.8
[M+CH3COO]- 417.09145 209.5
[M+Na-2H]- 379.05227 201.5
[M]+ 358.07705 196.7
[M]- 358.07815 196.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe