CID 98319

73889-61-9

Structural Information

Molecular Formula
C16H21NO3
SMILES
CC1(C(CCC1(C)C(=O)O)C(=O)NC2=CC=CC=C2)C
InChI
InChI=1S/C16H21NO3/c1-15(2)12(9-10-16(15,3)14(19)20)13(18)17-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKey
OUERZMHYXITZFA-UHFFFAOYSA-N
Compound name
1,2,2-trimethyl-3-(phenylcarbamoyl)cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

275.15213 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.159406 163.4
[M+Na]+ 298.141348 169.4
[M-H]- 274.144854 168.9
[M+NH4]+ 293.185953 184.2
[M+K]+ 314.115288 166.7
[M+H-H2O]+ 258.149390 158.5
[M+HCOO]- 320.150331 183.5
[M+CH3COO]- 334.165981 198.1
[M+Na-2H]- 296.126796 165.0
[M]+ 275.15158142 161.7
[M]- 275.15267858 161.7
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