CID 18475358

Schembl6381038

Structural Information

Molecular Formula

C₁₃H₂₃N

SMILES

CCCCCCCCC/C=C/CC#N

InChI

InChI=1S/C13H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h10-11H,2-9,12H2,1H3/b11-10+

InChIKey

VKWHHXRPUBTXCX-ZHACJKMWSA-N

Compound name

(E)-tridec-3-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 111
Patents: 193.18304 Da
Monoisotopic Mass: 5.2
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]+	194.19032	144.9
[M+Na]+	216.17226	151.9
[M-H]-	192.17576	144.9
[M+NH4]+	211.21686	162.9
[M+K]+	232.14620	149.0
[M+H-H2O]+	176.18030	133.1
[M+HCOO]-	238.18124	163.6
[M+CH3COO]-	252.19689	199.8
[M+Na-2H]-	214.15771	148.9
[M]+	193.18249	143.1
[M]-	193.18359	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe