CID 86688754

1198320-35-2

Structural Information

Molecular Formula
C13H22N2O4
SMILES
CC(C)(C)OC(=O)C[C@@H](C#N)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H22N2O4/c1-12(2,3)18-10(16)7-9(8-14)15-11(17)19-13(4,5)6/h9H,7H2,1-6H3,(H,15,17)/t9-/m0/s1
InChIKey
YHQGGLCCSOSZCJ-VIFPVBQESA-N
Compound name
tert-butyl (3S)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

270.15796 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.16524 162.0
[M+Na]+ 293.14718 167.3
[M+NH4]+ 288.19178 162.7
[M+K]+ 309.12112 163.0
[M-H]- 269.15068 151.3
[M+Na-2H]- 291.13263 159.8
[M]+ 270.15741 158.4
[M]- 270.15851 158.4
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

patents stripe