CID 522132

Ethyl 2-isocyanato-4-methylvalerate

Structural Information

Molecular Formula
C9H15NO3
SMILES
CCOC(=O)C(CC(C)C)N=C=O
InChI
InChI=1S/C9H15NO3/c1-4-13-9(12)8(10-6-11)5-7(2)3/h7-8H,4-5H2,1-3H3
InChIKey
SSTQICMSRVMLQN-UHFFFAOYSA-N
Compound name
ethyl 2-isocyanato-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

111
Patents

185.1052 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.11248 141.7
[M+Na]+ 208.09442 147.6
[M-H]- 184.09792 143.2
[M+NH4]+ 203.13902 161.9
[M+K]+ 224.06836 148.5
[M+H-H2O]+ 168.10246 136.2
[M+HCOO]- 230.10340 165.5
[M+CH3COO]- 244.11905 188.1
[M+Na-2H]- 206.07987 144.3
[M]+ 185.10465 145.4
[M]- 185.10575 145.4
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