CID 113181

63344-94-5

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₂S

SMILES

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

InChI

InChI=1S/C12H13N3O2S/c13-12(14)18-7-3-6-15-10(16)8-4-1-2-5-9(8)11(15)17/h1-2,4-5H,3,6-7H2,(H3,13,14)

InChIKey

QXBLLGSTKVWHNY-UHFFFAOYSA-N

Compound name

3-(1,3-dioxoisoindol-2-yl)propyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 263.07285 Da
Monoisotopic Mass: 1.8
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]+	264.080126	157.7
[M+Na]+	286.062068	165.7
[M-H]-	262.065574	160.6
[M+NH4]+	281.106673	175.8
[M+K]+	302.036008	161.1
[M+H-H2O]+	246.070110	151.2
[M+HCOO]-	308.071051	175.2
[M+CH3COO]-	322.086701	199.1
[M+Na-2H]-	284.047516	158.3
[M]+	263.07230142	158.5
[M]-	263.07339858	158.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe