CID 2769438

Tert-butyl 3-isocyanopropionate

Structural Information

Molecular Formula
C8H13NO2
SMILES
CC(C)(C)OC(=O)CC[N+]#[C-]
InChI
InChI=1S/C8H13NO2/c1-8(2,3)11-7(10)5-6-9-4/h5-6H2,1-3H3
InChIKey
KGVVZBHXRXWANI-UHFFFAOYSA-N
Compound name
tert-butyl 3-isocyanopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

21
Patents

155.09464 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.101916 139.9
[M+Na]+ 178.083858 148.6
[M-H]- 154.087364 139.9
[M+NH4]+ 173.128463 158.5
[M+K]+ 194.057798 143.8
[M+H-H2O]+ 138.091900 134.0
[M+HCOO]- 200.092841 157.4
[M+CH3COO]- 214.108491 181.0
[M+Na-2H]- 176.069306 146.1
[M]+ 155.09409142 134.3
[M]- 155.09518858 134.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe