CID 389227

Nsc684980

Structural Information

Molecular Formula
C18H10N2O2S
SMILES
C1=CC=C2C(=C1)C=CC3=C2C=C(C(=O)O3)C4=CSC(=N4)CC#N
InChI
InChI=1S/C18H10N2O2S/c19-8-7-17-20-15(10-23-17)14-9-13-12-4-2-1-3-11(12)5-6-16(13)22-18(14)21/h1-6,9-10H,7H2
InChIKey
DXBYMNAELHZSJX-UHFFFAOYSA-N
Compound name
2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.0463 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.05358 180.1
[M+Na]+ 341.03552 195.9
[M-H]- 317.03902 187.4
[M+NH4]+ 336.08012 195.0
[M+K]+ 357.00946 187.4
[M+H-H2O]+ 301.04356 166.3
[M+HCOO]- 363.04450 194.9
[M+CH3COO]- 377.06015 191.2
[M+Na-2H]- 339.02097 183.8
[M]+ 318.04575 181.4
[M]- 318.04685 181.4
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

No patent data available for this compound.