CID 385701

Nsc677047

Structural Information

Molecular Formula
C20H18O3
SMILES
C1CC2=C(C1)C3=C(CC(C3=O)CC4=CC=CC=C4C(=O)O)C=C2
InChI
InChI=1S/C20H18O3/c21-19-15(10-13-4-1-2-6-17(13)20(22)23)11-14-9-8-12-5-3-7-16(12)18(14)19/h1-2,4,6,8-9,15H,3,5,7,10-11H2,(H,22,23)
InChIKey
QBXYCZCTPXCZBV-UHFFFAOYSA-N
Compound name
2-[(1-oxo-3,6,7,8-tetrahydro-2H-as-indacen-2-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.12558 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.13286 172.3
[M+Na]+ 329.11480 179.8
[M-H]- 305.11830 179.8
[M+NH4]+ 324.15940 192.0
[M+K]+ 345.08874 174.2
[M+H-H2O]+ 289.12284 166.5
[M+HCOO]- 351.12378 191.2
[M+CH3COO]- 365.13943 183.7
[M+Na-2H]- 327.10025 171.3
[M]+ 306.12503 171.7
[M]- 306.12613 171.7
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.