CID 5468715

Nsc674954

Structural Information

Molecular Formula
C21H18O3
SMILES
C1CCC2=C(C1)C=CC3=C2C(=O)/C(=C/C4=CC=CC=C4C(=O)O)/C3
InChI
InChI=1S/C21H18O3/c22-20-16(11-14-6-2-4-8-18(14)21(23)24)12-15-10-9-13-5-1-3-7-17(13)19(15)20/h2,4,6,8-11H,1,3,5,7,12H2,(H,23,24)/b16-11+
InChIKey
WDMAPQIACQSCRU-LFIBNONCSA-N
Compound name
2-[(E)-(1-oxo-6,7,8,9-tetrahydro-3H-cyclopenta[a]naphthalen-2-ylidene)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.12558 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.13286 174.2
[M+Na]+ 341.11480 180.8
[M-H]- 317.11830 180.9
[M+NH4]+ 336.15940 191.4
[M+K]+ 357.08874 174.3
[M+H-H2O]+ 301.12284 167.2
[M+HCOO]- 363.12378 190.7
[M+CH3COO]- 377.13943 184.6
[M+Na-2H]- 339.10025 174.5
[M]+ 318.12503 170.8
[M]- 318.12613 170.8
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.