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
cis-(1S,3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

262.1205 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.127776 160.3
[M+Na]+ 285.109718 165.3
[M-H]- 261.113224 165.5
[M+NH4]+ 280.154323 171.6
[M+K]+ 301.083658 166.6
[M+H-H2O]+ 245.117760 149.5
[M+HCOO]- 307.118701 178.7
[M+CH3COO]- 321.134351 197.3
[M+Na-2H]- 283.095166 161.7
[M]+ 262.11995142 170.2
[M]- 262.12104858 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