CID 5283316

Trans-2-heptenal

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CCCC/C=C/C=O

InChI

InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+

InChIKey

NDFKTBCGKNOHPJ-AATRIKPKSA-N

Compound name

(E)-hept-2-enal

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 59
References: 5573
Patents: 112.08881 Da
Monoisotopic Mass: 2.1
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]+	113.09609	123.1
[M+Na]+	135.07803	130.6
[M-H]-	111.08153	123.4
[M+NH4]+	130.12263	146.2
[M+K]+	151.05197	129.6
[M+H-H2O]+	95.086070	118.9
[M+HCOO]-	157.08701	147.3
[M+CH3COO]-	171.10266	169.8
[M+Na-2H]-	133.06348	129.9
[M]+	112.08826	124.8
[M]-	112.08936	124.8

Literature stripe

literature stripe

Patent stripe

patents stripe