CID 5875646

Citgrenile

Structural Information

Molecular Formula

C₁₀H₁₇N

SMILES

CCCCCC/C(=C/C#N)/C

InChI

InChI=1S/C10H17N/c1-3-4-5-6-7-10(2)8-9-11/h8H,3-7H2,1-2H3/b10-8+

InChIKey

MQAQVKBUJPAQIG-CSKARUKUSA-N

Compound name

(E)-3-methylnon-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 28
Patents: 151.1361 Da
Monoisotopic Mass: 4.0
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]+	152.14338	134.7
[M+Na]+	174.12532	142.5
[M-H]-	150.12882	135.2
[M+NH4]+	169.16992	154.1
[M+K]+	190.09926	140.8
[M+H-H2O]+	134.13336	123.4
[M+HCOO]-	196.13430	153.3
[M+CH3COO]-	210.14995	192.3
[M+Na-2H]-	172.11077	138.8
[M]+	151.13555	131.2
[M]-	151.13665	131.2

Literature stripe

literature stripe

Patent stripe

patents stripe