CID 23241

Benzoxazole, 2-heptyl-

Structural Information

Molecular Formula

C₁₄H₁₉NO

SMILES

CCCCCCCC1=NC2=CC=CC=C2O1

InChI

InChI=1S/C14H19NO/c1-2-3-4-5-6-11-14-15-12-9-7-8-10-13(12)16-14/h7-10H,2-6,11H2,1H3

InChIKey

PXUGHSBJSXMHAB-UHFFFAOYSA-N

Compound name

2-heptyl-1,3-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 217.14667 Da
Monoisotopic Mass: 5.1
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]+	218.153946	149.9
[M+Na]+	240.135888	158.7
[M-H]-	216.139394	153.6
[M+NH4]+	235.180493	169.1
[M+K]+	256.109828	156.0
[M+H-H2O]+	200.143930	143.0
[M+HCOO]-	262.144871	172.9
[M+CH3COO]-	276.160521	189.3
[M+Na-2H]-	238.121336	157.0
[M]+	217.14612142	155.5
[M]-	217.14721858	155.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe