CID 6159317

Nsc678371

Structural Information

Molecular Formula
C21H20O3
SMILES
CC1=C(C(=CC=C1)/C=C/2\CC3=CC(=CC(=C3C2=O)C)C)C(=O)OC
InChI
InChI=1S/C21H20O3/c1-12-8-14(3)18-16(9-12)11-17(20(18)22)10-15-7-5-6-13(2)19(15)21(23)24-4/h5-10H,11H2,1-4H3/b17-10+
InChIKey
SBAHJKQCPDZPER-LICLKQGHSA-N
Compound name
methyl 2-[(E)-(4,6-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.14124 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.14852 175.1
[M+Na]+ 343.13046 184.9
[M-H]- 319.13396 183.7
[M+NH4]+ 338.17506 193.1
[M+K]+ 359.10440 179.7
[M+H-H2O]+ 303.13850 168.5
[M+HCOO]- 365.13944 196.4
[M+CH3COO]- 379.15509 211.3
[M+Na-2H]- 341.11591 173.7
[M]+ 320.14069 178.5
[M]- 320.14179 178.5
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.