CID 21612496

3-(1-phenylpentan-2-yl)phthalic acid

Structural Information

Molecular Formula
C19H20O4
SMILES
CCCC(CC1=CC=CC=C1)C2=C(C(=CC=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C19H20O4/c1-2-7-14(12-13-8-4-3-5-9-13)15-10-6-11-16(18(20)21)17(15)19(22)23/h3-6,8-11,14H,2,7,12H2,1H3,(H,20,21)(H,22,23)
InChIKey
QUFRKTRWKWVLDQ-UHFFFAOYSA-N
Compound name
3-(1-phenylpentan-2-yl)phthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1464
Patents

312.13617 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.143446 173.6
[M+Na]+ 335.125388 178.3
[M-H]- 311.128894 177.2
[M+NH4]+ 330.169993 186.2
[M+K]+ 351.099328 174.4
[M+H-H2O]+ 295.133430 165.9
[M+HCOO]- 357.134371 191.4
[M+CH3COO]- 371.150021 203.6
[M+Na-2H]- 333.110836 173.0
[M]+ 312.13562142 173.9
[M]- 312.13671858 173.9
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

patents stripe