CID 54450449

4-isocyanato-4-methylpent-1-ene

Structural Information

Molecular Formula
C7H11NO
SMILES
CC(C)(CC=C)N=C=O
InChI
InChI=1S/C7H11NO/c1-4-5-7(2,3)8-6-9/h4H,1,5H2,2-3H3
InChIKey
WUPAGFHDCIBVNF-UHFFFAOYSA-N
Compound name
4-isocyanato-4-methylpent-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

125.08406 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.091336 125.0
[M+Na]+ 148.073278 132.9
[M-H]- 124.076784 127.1
[M+NH4]+ 143.117883 148.0
[M+K]+ 164.047218 132.4
[M+H-H2O]+ 108.081320 120.8
[M+HCOO]- 170.082261 150.4
[M+CH3COO]- 184.097911 176.4
[M+Na-2H]- 146.058726 133.2
[M]+ 125.08351142 126.7
[M]- 125.08460858 126.7
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