CID 3902622

1-isocyano-3-methoxypropane

Structural Information

Molecular Formula
C5H9NO
SMILES
COCCC[N+]#[C-]
InChI
InChI=1S/C5H9NO/c1-6-4-3-5-7-2/h3-5H2,2H3
InChIKey
WDTGKQZNHIWLOL-UHFFFAOYSA-N
Compound name
1-isocyano-3-methoxypropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

99.06841 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.07569 121.2
[M+Na]+ 122.05763 130.6
[M-H]- 98.061134 121.1
[M+NH4]+ 117.10223 141.7
[M+K]+ 138.03157 125.8
[M+H-H2O]+ 82.065670 115.3
[M+HCOO]- 144.06661 141.4
[M+CH3COO]- 158.08226 172.7
[M+Na-2H]- 120.04308 129.4
[M]+ 99.067861 115.4
[M]- 99.068959 115.4
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