CID 533707

Ethyl isocyanoacetate

Structural Information

Molecular Formula
C5H7NO2
SMILES
CCOC(=O)C[N+]#[C-]
InChI
InChI=1S/C5H7NO2/c1-3-8-5(7)4-6-2/h3-4H2,1H3
InChIKey
FPULFENIJDPZBX-UHFFFAOYSA-N
Compound name
ethyl 2-isocyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

3963
Patents

113.047676 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.05495 124.8
[M+Na]+ 136.03689 134.2
[M-H]- 112.04040 124.8
[M+NH4]+ 131.08150 144.7
[M+K]+ 152.01083 129.6
[M+H-H2O]+ 96.044936 118.8
[M+HCOO]- 158.04588 144.5
[M+CH3COO]- 172.06153 173.3
[M+Na-2H]- 134.02234 131.7
[M]+ 113.04713 118.8
[M]- 113.04822 118.8
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