CID 23240136

2-{[(tert-butoxy)carbonyl]amino}-6-cyanohexanoic acid

Structural Information

Molecular Formula
C12H20N2O4
SMILES
CC(C)(C)OC(=O)NC(CCCCC#N)C(=O)O
InChI
InChI=1S/C12H20N2O4/c1-12(2,3)18-11(17)14-9(10(15)16)7-5-4-6-8-13/h9H,4-7H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
CMQMDJLHJZYEPN-UHFFFAOYSA-N
Compound name
6-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.1423 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.149576 162.3
[M+Na]+ 279.131518 167.8
[M-H]- 255.135024 161.3
[M+NH4]+ 274.176123 176.5
[M+K]+ 295.105458 168.1
[M+H-H2O]+ 239.139560 150.4
[M+HCOO]- 301.140501 177.5
[M+CH3COO]- 315.156151 206.7
[M+Na-2H]- 277.116966 163.0
[M]+ 256.14175142 159.4
[M]- 256.14284858 159.4
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

No patent data available for this compound.