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

22
Patents

257.16272 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.17000 155.1
[M+Na]+ 280.15194 156.1
[M-H]- 256.15544 157.4
[M+NH4]+ 275.19654 171.3
[M+K]+ 296.12588 160.4
[M+H-H2O]+ 240.15998 150.5
[M+HCOO]- 302.16092 170.7
[M+CH3COO]- 316.17657 194.0
[M+Na-2H]- 278.13739 158.0
[M]+ 257.16217 149.3
[M]- 257.16327 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