CID 281278

Dtxsid801355460

Structural Information

Molecular Formula
C18H18O4
SMILES
CCC(C)(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C18H18O4/c1-3-18(2,13-9-5-4-6-10-13)22-17(21)15-12-8-7-11-14(15)16(19)20/h4-12H,3H2,1-2H3,(H,19,20)
InChIKey
AYBLOUHFXUMBBK-UHFFFAOYSA-N
Compound name
2-(2-phenylbutan-2-yloxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.1205 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12778 168.7
[M+Na]+ 321.10972 174.3
[M-H]- 297.11322 173.9
[M+NH4]+ 316.15432 182.7
[M+K]+ 337.08366 171.4
[M+H-H2O]+ 281.11776 161.4
[M+HCOO]- 343.11870 187.9
[M+CH3COO]- 357.13435 200.6
[M+Na-2H]- 319.09517 172.1
[M]+ 298.11995 170.3
[M]- 298.12105 170.3
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.