CID 6477479

Nsc670345

Structural Information

Molecular Formula
C21H18O3
SMILES
COC(=O)C1=CC=CC=C1/C=C\2/CC3=C(C2=O)C=C4CCCC4=C3
InChI
InChI=1S/C21H18O3/c1-24-21(23)18-8-3-2-5-15(18)10-17-11-16-9-13-6-4-7-14(13)12-19(16)20(17)22/h2-3,5,8-10,12H,4,6-7,11H2,1H3/b17-10-
InChIKey
BTPLNWCEBSXYRP-YVLHZVERSA-N
Compound name
methyl 2-[(Z)-(3-oxo-1,5,6,7-tetrahydro-s-indacen-2-ylidene)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.12558 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.13286 176.5
[M+Na]+ 341.11480 184.4
[M-H]- 317.11830 185.3
[M+NH4]+ 336.15940 196.4
[M+K]+ 357.08874 178.8
[M+H-H2O]+ 301.12284 170.3
[M+HCOO]- 363.12378 196.8
[M+CH3COO]- 377.13943 188.2
[M+Na-2H]- 339.10025 175.2
[M]+ 318.12503 177.1
[M]- 318.12613 177.1
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.