CID 5353792

Morantel

Structural Information

Molecular Formula

C₁₂H₁₆N₂S

SMILES

CC1=C(SC=C1)/C=C/C2=NCCCN2C

InChI

InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+

InChIKey

NVEPPWDVLBMNMB-SNAWJCMRSA-N

Compound name

1-methyl-2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-5,6-dihydro-4H-pyrimidine

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 190
References: 6914
Patents: 220.10342 Da
Monoisotopic Mass: 1.9
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]+	221.110696	149.7
[M+Na]+	243.092638	158.2
[M-H]-	219.096144	153.9
[M+NH4]+	238.137243	168.3
[M+K]+	259.066578	153.9
[M+H-H2O]+	203.100680	142.3
[M+HCOO]-	265.101621	165.4
[M+CH3COO]-	279.117271	161.9
[M+Na-2H]-	241.078086	149.4
[M]+	220.10287142	149.5
[M]-	220.10396858	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe