CID 4311024

Ethyl 2-isocyano-3-methylbutanoate

Structural Information

Molecular Formula
C8H13NO2
SMILES
CCOC(=O)C(C(C)C)[N+]#[C-]
InChI
InChI=1S/C8H13NO2/c1-5-11-8(10)7(9-4)6(2)3/h6-7H,5H2,1-3H3
InChIKey
BEZYSHYRUGMEES-UHFFFAOYSA-N
Compound name
ethyl 2-isocyano-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

155.09464 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.10192 138.6
[M+Na]+ 178.08386 146.4
[M-H]- 154.08736 138.2
[M+NH4]+ 173.12846 156.8
[M+K]+ 194.05780 141.9
[M+H-H2O]+ 138.09190 132.2
[M+HCOO]- 200.09284 155.6
[M+CH3COO]- 214.10849 182.7
[M+Na-2H]- 176.06931 141.7
[M]+ 155.09409 132.3
[M]- 155.09519 132.3
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.