CID 3035291

1153-04-4

Structural Information

Molecular Formula

C₁₄H₁₇N₃O₂S

SMILES

CN(C)CCC1(C(=O)NC(=S)NC1=O)C2=CC=CC=C2

InChI

InChI=1S/C14H17N3O2S/c1-17(2)9-8-14(10-6-4-3-5-7-10)11(18)15-13(20)16-12(14)19/h3-7H,8-9H2,1-2H3,(H2,15,16,18,19,20)

InChIKey

WNLHDOULZOVWPU-UHFFFAOYSA-N

Compound name

5-[2-(dimethylamino)ethyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 291.10416 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]+	292.111436	165.2
[M+Na]+	314.093378	171.7
[M-H]-	290.096884	167.4
[M+NH4]+	309.137983	179.4
[M+K]+	330.067318	166.4
[M+H-H2O]+	274.101420	157.8
[M+HCOO]-	336.102361	177.0
[M+CH3COO]-	350.118011	200.2
[M+Na-2H]-	312.078826	166.1
[M]+	291.10361142	162.5
[M]-	291.10470858	162.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe