CID 2769437

Tert-butyl 2-isocyanopropionate

Structural Information

Molecular Formula
C8H13NO2
SMILES
CC(C(=O)OC(C)(C)C)[N+]#[C-]
InChI
InChI=1S/C8H13NO2/c1-6(9-5)7(10)11-8(2,3)4/h6H,1-4H3
InChIKey
LAXANRIIICOVJY-UHFFFAOYSA-N
Compound name
tert-butyl 2-isocyanopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

155.09464 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.10192 140.0
[M+Na]+ 178.08386 148.5
[M-H]- 154.08736 140.0
[M+NH4]+ 173.12846 158.5
[M+K]+ 194.05780 144.1
[M+H-H2O]+ 138.09190 134.2
[M+HCOO]- 200.09284 156.6
[M+CH3COO]- 214.10849 181.6
[M+Na-2H]- 176.06931 145.1
[M]+ 155.09409 133.8
[M]- 155.09519 133.8
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