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

12
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

literature stripe

Patent stripe

patents stripe