CID 162150

4-(4-methylbenzoyl)-1-indancarboxylic acid

Structural Information

Molecular Formula
C18H16O3
SMILES
CC1=CC=C(C=C1)C(=O)C2=CC=CC3=C2CCC3C(=O)O
InChI
InChI=1S/C18H16O3/c1-11-5-7-12(8-6-11)17(19)15-4-2-3-13-14(15)9-10-16(13)18(20)21/h2-8,16H,9-10H2,1H3,(H,20,21)
InChIKey
WZAJBIXBRFTJRC-UHFFFAOYSA-N
Compound name
4-(4-methylbenzoyl)-2,3-dihydro-1H-indene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

280.10995 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11723 164.1
[M+Na]+ 303.09917 171.3
[M-H]- 279.10267 170.7
[M+NH4]+ 298.14377 182.0
[M+K]+ 319.07311 166.9
[M+H-H2O]+ 263.10721 157.7
[M+HCOO]- 325.10815 183.7
[M+CH3COO]- 339.12380 199.1
[M+Na-2H]- 301.08462 164.7
[M]+ 280.10940 163.7
[M]- 280.11050 163.7
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.