CID 485227

4-hexylthioquinazoline

Structural Information

Molecular Formula

C₁₄H₁₈N₂S

SMILES

CCCCCCSC1=NC=NC2=CC=CC=C21

InChI

InChI=1S/C14H18N2S/c1-2-3-4-7-10-17-14-12-8-5-6-9-13(12)15-11-16-14/h5-6,8-9,11H,2-4,7,10H2,1H3

InChIKey

CTEMNQNJMQWXSK-UHFFFAOYSA-N

Compound name

4-hexylsulfanylquinazoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 246.11906 Da
Monoisotopic Mass: 4.1
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]+	247.12634	154.5
[M+Na]+	269.10828	162.7
[M-H]-	245.11178	155.9
[M+NH4]+	264.15288	171.2
[M+K]+	285.08222	157.6
[M+H-H2O]+	229.11632	146.6
[M+HCOO]-	291.11726	169.7
[M+CH3COO]-	305.13291	194.0
[M+Na-2H]-	267.09373	159.6
[M]+	246.11851	158.6
[M]-	246.11961	158.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.