CID 12390

Tridecanenitrile

Structural Information

Molecular Formula

C₁₃H₂₅N

SMILES

CCCCCCCCCCCCC#N

InChI

InChI=1S/C13H25N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-12H2,1H3

InChIKey

WKJHMKQSIBMURP-UHFFFAOYSA-N

Compound name

tridecanenitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 1123
Patents: 195.1987 Da
Monoisotopic Mass: 5.3
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]+	196.20598	144.8
[M+Na]+	218.18792	151.4
[M-H]-	194.19142	144.7
[M+NH4]+	213.23252	162.8
[M+K]+	234.16186	149.2
[M+H-H2O]+	178.19596	133.0
[M+HCOO]-	240.19690	163.4
[M+CH3COO]-	254.21255	201.2
[M+Na-2H]-	216.17337	148.9
[M]+	195.19815	143.7
[M]-	195.19925	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe