CID 12017510

7019-12-7

Structural Information

Molecular Formula
C5H9NO2
SMILES
CCOCCN=C=O
InChI
InChI=1S/C5H9NO2/c1-2-8-4-3-6-5-7/h2-4H2,1H3
InChIKey
BPMWGYVGVKSICP-UHFFFAOYSA-N
Compound name
1-ethoxy-2-isocyanatoethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

143
Patents

115.06333 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.07061 120.4
[M+Na]+ 138.05255 128.2
[M-H]- 114.05605 122.3
[M+NH4]+ 133.09715 143.6
[M+K]+ 154.02649 128.9
[M+H-H2O]+ 98.060590 115.5
[M+HCOO]- 160.06153 148.0
[M+CH3COO]- 174.07718 173.1
[M+Na-2H]- 136.03800 128.9
[M]+ 115.06278 123.9
[M]- 115.06388 123.9
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