CID 6477511

Nsc678387

Structural Information

Molecular Formula
C23H22O3
SMILES
CC1=C2CCCC2=C(C3=C1C/C(=C\C4=CC=CC=C4C(=O)OC)/C3=O)C
InChI
InChI=1S/C23H22O3/c1-13-17-9-6-10-18(17)14(2)21-20(13)12-16(22(21)24)11-15-7-4-5-8-19(15)23(25)26-3/h4-5,7-8,11H,6,9-10,12H2,1-3H3/b16-11+
InChIKey
SXOHYDPJAQEFHP-LFIBNONCSA-N
Compound name
methyl 2-[(E)-(4,8-dimethyl-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

346.1569 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.16418 184.9
[M+Na]+ 369.14612 193.8
[M-H]- 345.14962 194.1
[M+NH4]+ 364.19072 204.4
[M+K]+ 385.12006 187.8
[M+H-H2O]+ 329.15416 179.1
[M+HCOO]- 391.15510 204.4
[M+CH3COO]- 405.17075 215.4
[M+Na-2H]- 367.13157 181.5
[M]+ 346.15635 187.0
[M]- 346.15745 187.0
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.