CID 203300

Pseudourea, 2-(4-phthalimidobutyl)-2-thio-, hydrobromide

Structural Information

Molecular Formula

C₁₃H₁₅N₃O₂S

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCSC(=N)N

InChI

InChI=1S/C13H15N3O2S/c14-13(15)19-8-4-3-7-16-11(17)9-5-1-2-6-10(9)12(16)18/h1-2,5-6H,3-4,7-8H2,(H3,14,15)

InChIKey

LDFVOQXFLOAVQQ-UHFFFAOYSA-N

Compound name

4-(1,3-dioxoisoindol-2-yl)butyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 277.0885 Da
Monoisotopic Mass: 2.1
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]+	278.095776	162.0
[M+Na]+	300.077718	169.6
[M-H]-	276.081224	164.7
[M+NH4]+	295.122323	179.6
[M+K]+	316.051658	164.7
[M+H-H2O]+	260.085760	155.4
[M+HCOO]-	322.086701	179.2
[M+CH3COO]-	336.102351	202.1
[M+Na-2H]-	298.063166	162.1
[M]+	277.08795142	163.2
[M]-	277.08904858	163.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe