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 166.9
[M+Na]+ 293.14718 172.8
[M-H]- 269.15068 167.4
[M+NH4]+ 288.19178 181.6
[M+K]+ 309.12112 174.3
[M+H-H2O]+ 253.15522 155.4
[M+HCOO]- 315.15616 181.8
[M+CH3COO]- 329.17181 210.8
[M+Na-2H]- 291.13263 168.5
[M]+ 270.15741 165.4
[M]- 270.15851 165.4
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