CID 8900

Heptane

Structural Information

Molecular Formula

C₇H₁₆

SMILES

CCCCCCC

InChI

InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3

InChIKey

IMNFDUFMRHMDMM-UHFFFAOYSA-N

Compound name

heptane

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 1591
References: 162854
Patents: 100.1252 Da
Monoisotopic Mass: 4.4
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]+	101.13248	122.9
[M+Na]+	123.11442	129.7
[M-H]-	99.117924	123.1
[M+NH4]+	118.15902	146.6
[M+K]+	139.08836	129.6
[M+H-H2O]+	83.122460	118.8
[M+HCOO]-	145.12340	146.4
[M+CH3COO]-	159.13905	170.5
[M+Na-2H]-	121.09987	129.7
[M]+	100.12465	124.6
[M]-	100.12575	124.6

Literature stripe

literature stripe

Patent stripe

patents stripe