CID 1512490

1-{[(tert-butoxy)carbonyl]amino}cycloheptane-1-carboxylic acid

Structural Information

Molecular Formula
C13H23NO4
SMILES
CC(C)(C)OC(=O)NC1(CCCCCC1)C(=O)O
InChI
InChI=1S/C13H23NO4/c1-12(2,3)18-11(17)14-13(10(15)16)8-6-4-5-7-9-13/h4-9H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
JCLYWYJWZJDMKY-UHFFFAOYSA-N
Compound name
1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

257.16272 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.169996 155.1
[M+Na]+ 280.151938 156.1
[M-H]- 256.155444 157.4
[M+NH4]+ 275.196543 171.3
[M+K]+ 296.125878 160.4
[M+H-H2O]+ 240.159980 150.5
[M+HCOO]- 302.160921 170.7
[M+CH3COO]- 316.176571 194.0
[M+Na-2H]- 278.137386 158.0
[M]+ 257.16217142 149.3
[M]- 257.16326858 149.3
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