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: 130
Patents: 185.1052 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	186.112476	141.7
[M+Na]+	208.094418	147.6
[M-H]-	184.097924	143.2
[M+NH4]+	203.139023	161.9
[M+K]+	224.068358	148.5
[M+H-H2O]+	168.102460	136.2
[M+HCOO]-	230.103401	165.5
[M+CH3COO]-	244.119051	188.1
[M+Na-2H]-	206.079866	144.3
[M]+	185.10465142	145.4
[M]-	185.10574858	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe