CID 2759395

Ethyl 2-isocyanato-3-methylbutanoate

Structural Information

Molecular Formula
C8H13NO3
SMILES
CCOC(=O)C(C(C)C)N=C=O
InChI
InChI=1S/C8H13NO3/c1-4-12-8(11)7(6(2)3)9-5-10/h6-7H,4H2,1-3H3
InChIKey
LXPOIQVGVGYFJA-UHFFFAOYSA-N
Compound name
ethyl 2-isocyanato-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

171.08954 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.09682 137.0
[M+Na]+ 194.07876 143.3
[M-H]- 170.08226 138.7
[M+NH4]+ 189.12336 157.7
[M+K]+ 210.05270 144.4
[M+H-H2O]+ 154.08680 131.6
[M+HCOO]- 216.08774 161.1
[M+CH3COO]- 230.10339 185.1
[M+Na-2H]- 192.06421 140.1
[M]+ 171.08899 140.3
[M]- 171.09009 140.3
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