CID 13135080

2-isocyanatoethyl acetate

Structural Information

Molecular Formula
C5H7NO3
SMILES
CC(=O)OCCN=C=O
InChI
InChI=1S/C5H7NO3/c1-5(8)9-3-2-6-4-7/h2-3H2,1H3
InChIKey
RVSDMDPSGIXPSN-UHFFFAOYSA-N
Compound name
2-isocyanatoethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

169
Patents

129.04259 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.049866 122.3
[M+Na]+ 152.031808 130.3
[M-H]- 128.035314 124.4
[M+NH4]+ 147.076413 144.8
[M+K]+ 168.005748 131.3
[M+H-H2O]+ 112.039850 117.4
[M+HCOO]- 174.040791 149.4
[M+CH3COO]- 188.056441 174.3
[M+Na-2H]- 150.017256 129.6
[M]+ 129.04204142 125.8
[M]- 129.04313858 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

No literature data available for this compound.

Patent stripe

patents stripe