CID 63109810

2-isocyanato-1-methoxypropane

Structural Information

Molecular Formula
C5H9NO2
SMILES
CC(COC)N=C=O
InChI
InChI=1S/C5H9NO2/c1-5(3-8-2)6-4-7/h5H,3H2,1-2H3
InChIKey
FINDRABUCMSZEC-UHFFFAOYSA-N
Compound name
2-isocyanato-1-methoxypropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

115.06333 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.07061 121.0
[M+Na]+ 138.05255 128.6
[M-H]- 114.05605 123.0
[M+NH4]+ 133.09715 144.1
[M+K]+ 154.02649 129.8
[M+H-H2O]+ 98.060590 116.2
[M+HCOO]- 160.06153 147.6
[M+CH3COO]- 174.07718 173.9
[M+Na-2H]- 136.03800 128.2
[M]+ 115.06278 123.8
[M]- 115.06388 123.8
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