CID 22172781

2-methylpropyl 2-isocyanopropanoate

Structural Information

Molecular Formula
C8H13NO2
SMILES
CC(C)COC(=O)C(C)[N+]#[C-]
InChI
InChI=1S/C8H13NO2/c1-6(2)5-11-8(10)7(3)9-4/h6-7H,5H2,1-3H3
InChIKey
ILLGLZPVRZTYAJ-UHFFFAOYSA-N
Compound name
2-methylpropyl 2-isocyanopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

155.09464 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.101916 138.6
[M+Na]+ 178.083858 146.4
[M-H]- 154.087364 138.2
[M+NH4]+ 173.128463 156.8
[M+K]+ 194.057798 141.9
[M+H-H2O]+ 138.091900 132.2
[M+HCOO]- 200.092841 155.6
[M+CH3COO]- 214.108491 182.7
[M+Na-2H]- 176.069306 141.7
[M]+ 155.09409142 132.3
[M]- 155.09518858 132.3
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