CID 94400

Nonadecylbenzene

Structural Information

Molecular Formula

C₂₅H₄₄

SMILES

CCCCCCCCCCCCCCCCCCCC1=CC=CC=C1

InChI

InChI=1S/C25H44/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25-23-20-18-21-24-25/h18,20-21,23-24H,2-17,19,22H2,1H3

InChIKey

SHWJJBRTHGGZBE-UHFFFAOYSA-N

Compound name

nonadecylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 275
Patents: 344.3443 Da
Monoisotopic Mass: 12.6
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]+	345.35158	196.8
[M+Na]+	367.33352	197.3
[M-H]-	343.33702	197.1
[M+NH4]+	362.37812	210.1
[M+K]+	383.30746	191.3
[M+H-H2O]+	327.34156	188.0
[M+HCOO]-	389.34250	215.9
[M+CH3COO]-	403.35815	219.6
[M+Na-2H]-	365.31897	196.2
[M]+	344.34375	202.5
[M]-	344.34485	202.5

Literature stripe

literature stripe

Patent stripe

patents stripe