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

174
Patents

129.04259 Da
Monoisotopic Mass

0.9
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

No literature data available for this compound.

Patent stripe

patents stripe