CID 178064

Gk-128

Structural Information

Molecular Formula
C18H14N2OS
SMILES
CC1=NC=CN1CC2=CSC3=C(C2=O)C4=CC=CC=C4C=C3
InChI
InChI=1S/C18H14N2OS/c1-12-19-8-9-20(12)10-14-11-22-16-7-6-13-4-2-3-5-15(13)17(16)18(14)21/h2-9,11H,10H2,1H3
InChIKey
OCIJPMWDLRFFCA-UHFFFAOYSA-N
Compound name
2-[(2-methylimidazol-1-yl)methyl]benzo[f]thiochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

7
Patents

306.08267 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.08995 169.4
[M+Na]+ 329.07189 182.6
[M-H]- 305.07539 176.8
[M+NH4]+ 324.11649 186.8
[M+K]+ 345.04583 175.5
[M+H-H2O]+ 289.07993 161.5
[M+HCOO]- 351.08087 187.2
[M+CH3COO]- 365.09652 182.2
[M+Na-2H]- 327.05734 173.7
[M]+ 306.08212 175.4
[M]- 306.08322 175.4
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