CID 708857

Pyrantel

Structural Information

Molecular Formula

C₁₁H₁₄N₂S

SMILES

CN1CCCN=C1/C=C/C2=CC=CS2

InChI

InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3/b6-5+

InChIKey

YSAUAVHXTIETRK-AATRIKPKSA-N

Compound name

1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-dihydro-4H-pyrimidine

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 497
References: 8909
Patents: 206.08777 Da
Monoisotopic Mass: 1.6
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]+	207.095046	145.4
[M+Na]+	229.076988	153.5
[M-H]-	205.080494	149.4
[M+NH4]+	224.121593	164.3
[M+K]+	245.050928	149.5
[M+H-H2O]+	189.085030	137.9
[M+HCOO]-	251.085971	161.5
[M+CH3COO]-	265.101621	157.7
[M+Na-2H]-	227.062436	146.3
[M]+	206.08722142	144.5
[M]-	206.08831858	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe