CID 15819066

(1s,3r)-3-[(benzyloxy)carbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

Structural Information

Molecular Formula
C15H18O4
SMILES
CC1([C@H](C[C@H]1C(=O)OCC2=CC=CC=C2)C(=O)O)C
InChI
InChI=1S/C15H18O4/c1-15(2)11(13(16)17)8-12(15)14(18)19-9-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H,16,17)/t11-,12+/m1/s1
InChIKey
KJBAJGWBGYZYJN-NEPJUHHUSA-N
Compound name
(1S,3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

262.1205 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.12778 160.3
[M+Na]+ 285.10972 165.3
[M-H]- 261.11322 165.5
[M+NH4]+ 280.15432 171.6
[M+K]+ 301.08366 166.6
[M+H-H2O]+ 245.11776 149.5
[M+HCOO]- 307.11870 178.7
[M+CH3COO]- 321.13435 197.3
[M+Na-2H]- 283.09517 161.7
[M]+ 262.11995 170.2
[M]- 262.12105 170.2
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