CID 76283

Ethyl isocyanatoacetate

Structural Information

Molecular Formula
C5H7NO3
SMILES
CCOC(=O)CN=C=O
InChI
InChI=1S/C5H7NO3/c1-2-9-5(8)3-6-4-7/h2-3H2,1H3
InChIKey
DUVOZUPPHBRJJO-UHFFFAOYSA-N
Compound name
ethyl 2-isocyanatoacetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2849
Patents

129.04259 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.04987 122.3
[M+Na]+ 152.03181 130.3
[M-H]- 128.03531 124.4
[M+NH4]+ 147.07641 144.8
[M+K]+ 168.00575 131.3
[M+H-H2O]+ 112.03985 117.4
[M+HCOO]- 174.04079 149.4
[M+CH3COO]- 188.05644 174.3
[M+Na-2H]- 150.01726 129.6
[M]+ 129.04204 125.8
[M]- 129.04314 125.8
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