CID 135442848

Nsc659680

Structural Information

Molecular Formula
C22H18N2O2S
SMILES
C1CC(=CC=C1)/C(=C(/C=NC(=S)C2=CC=NC=C2)\C(=O)C3=CC=CC=C3)/O
InChI
InChI=1S/C22H18N2O2S/c25-20(16-7-3-1-4-8-16)19(21(26)17-9-5-2-6-10-17)15-24-22(27)18-11-13-23-14-12-18/h1-5,7-9,11-15,26H,6,10H2/b21-19+,24-15?
InChIKey
GLCFAZAAKSNSHS-SXCYSVFYSA-N
Compound name
N-[(E)-2-benzoyl-3-cyclohexa-1,3-dien-1-yl-3-hydroxyprop-2-enylidene]pyridine-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.1089 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.11618 188.9
[M+Na]+ 397.09812 191.6
[M-H]- 373.10162 195.8
[M+NH4]+ 392.14272 198.1
[M+K]+ 413.07206 185.2
[M+H-H2O]+ 357.10616 179.0
[M+HCOO]- 419.10710 202.3
[M+CH3COO]- 433.12275 215.8
[M+Na-2H]- 395.08357 188.3
[M]+ 374.10835 186.1
[M]- 374.10945 186.1
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

No patent data available for this compound.