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

177
Patents

115.06333 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.070606 120.4
[M+Na]+ 138.052548 128.2
[M-H]- 114.056054 122.3
[M+NH4]+ 133.097153 143.6
[M+K]+ 154.026488 128.9
[M+H-H2O]+ 98.060590 115.5
[M+HCOO]- 160.061531 148.0
[M+CH3COO]- 174.077181 173.1
[M+Na-2H]- 136.037996 128.9
[M]+ 115.06278142 123.9
[M]- 115.06387858 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