CID 61281

1-isocyanato-2-methylpropane

Structural Information

Molecular Formula
C5H9NO
SMILES
CC(C)CN=C=O
InChI
InChI=1S/C5H9NO/c1-5(2)3-6-4-7/h5H,3H2,1-2H3
InChIKey
NNZVKALEGZPYKL-UHFFFAOYSA-N
Compound name
1-isocyanato-2-methylpropane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1130
Patents

99.06841 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.075686 118.0
[M+Na]+ 122.057628 125.7
[M-H]- 98.061134 120.1
[M+NH4]+ 117.102233 141.9
[M+K]+ 138.031568 126.4
[M+H-H2O]+ 82.065670 113.5
[M+HCOO]- 144.066611 144.4
[M+CH3COO]- 158.082261 171.9
[M+Na-2H]- 120.043076 125.3
[M]+ 99.06786142 119.4
[M]- 99.06895858 119.4
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