CID 2755941

2-[1-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexyl]acetic acid

Structural Information

Molecular Formula
C14H25NO4
SMILES
CC(C)(C)OC(=O)NCC1(CCCCC1)CC(=O)O
InChI
InChI=1S/C14H25NO4/c1-13(2,3)19-12(18)15-10-14(9-11(16)17)7-5-4-6-8-14/h4-10H2,1-3H3,(H,15,18)(H,16,17)
InChIKey
YOOHANJKYCQHED-UHFFFAOYSA-N
Compound name
2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

219
Patents

271.17834 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.18562 165.3
[M+Na]+ 294.16756 167.7
[M-H]- 270.17106 166.1
[M+NH4]+ 289.21216 182.3
[M+K]+ 310.14150 167.1
[M+H-H2O]+ 254.17560 160.4
[M+HCOO]- 316.17654 181.1
[M+CH3COO]- 330.19219 196.0
[M+Na-2H]- 292.15301 167.8
[M]+ 271.17779 162.9
[M]- 271.17889 162.9
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