CID 794323

(s)-monastrol

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₃S

SMILES

CCOC(=O)C1=C(NC(=S)N[C@H]1C2=CC(=CC=C2)O)C

InChI

InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)/t12-/m0/s1

InChIKey

LOBCDGHHHHGHFA-LBPRGKRZSA-N

Compound name

ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 143
References: 1360
Patents: 292.08817 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]+	293.095446	166.2
[M+Na]+	315.077388	173.3
[M-H]-	291.080894	166.3
[M+NH4]+	310.121993	177.7
[M+K]+	331.051328	166.8
[M+H-H2O]+	275.085430	158.9
[M+HCOO]-	337.086371	175.4
[M+CH3COO]-	351.102021	194.1
[M+Na-2H]-	313.062836	164.4
[M]+	292.08762142	164.0
[M]-	292.08871858	164.0

Literature stripe

literature stripe

Patent stripe

patents stripe