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]+ 281.117226 164.1
[M+Na]+ 303.099168 171.3
[M-H]- 279.102674 170.7
[M+NH4]+ 298.143773 182.0
[M+K]+ 319.073108 166.9
[M+H-H2O]+ 263.107210 157.7
[M+HCOO]- 325.108151 183.7
[M+CH3COO]- 339.123801 199.1
[M+Na-2H]- 301.084616 164.7
[M]+ 280.10940142 163.7
[M]- 280.11049858 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

literature stripe

Patent stripe

patents stripe