CID 8127

Heptylamine

Structural Information

Molecular Formula

C₇H₁₇N

SMILES

CCCCCCCN

InChI

InChI=1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3

InChIKey

WJYIASZWHGOTOU-UHFFFAOYSA-N

Compound name

heptan-1-amine

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 34
References: 37528
Patents: 115.1361 Da
Monoisotopic Mass: 2.6
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]+	116.143376	127.8
[M+Na]+	138.125318	133.8
[M-H]-	114.128824	127.4
[M+NH4]+	133.169923	150.2
[M+K]+	154.099258	133.0
[M+H-H2O]+	98.133360	123.0
[M+HCOO]-	160.134301	151.7
[M+CH3COO]-	174.149951	174.4
[M+Na-2H]-	136.110766	133.6
[M]+	115.13555142	127.7
[M]-	115.13664858	127.7

Literature stripe

literature stripe

Patent stripe

patents stripe