CID 18941915

1-isocyanato-3-methoxypropane

Structural Information

Molecular Formula
C5H9NO2
SMILES
COCCCN=C=O
InChI
InChI=1S/C5H9NO2/c1-8-4-2-3-6-5-7/h2-4H2,1H3
InChIKey
IQOIAHPAAZJVOX-UHFFFAOYSA-N
Compound name
1-isocyanato-3-methoxypropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

142
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

No literature data available for this compound.

Patent stripe

patents stripe