CID 1471599

(1,3-dioxaindan-5-yl)thiourea

Structural Information

Molecular Formula

C₈H₈N₂O₂S

SMILES

C1OC2=C(O1)C=C(C=C2)NC(=S)N

InChI

InChI=1S/C8H8N2O2S/c9-8(13)10-5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H3,9,10,13)

InChIKey

FEDOVBDZDYIYDD-UHFFFAOYSA-N

Compound name

1,3-benzodioxol-5-ylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 35
Patents: 196.03065 Da
Monoisotopic Mass: 0.8
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]+	197.03793	138.8
[M+Na]+	219.01987	146.9
[M-H]-	195.02337	144.6
[M+NH4]+	214.06447	158.2
[M+K]+	234.99381	146.1
[M+H-H2O]+	179.02791	133.7
[M+HCOO]-	241.02885	157.1
[M+CH3COO]-	255.04450	152.3
[M+Na-2H]-	217.00532	144.1
[M]+	196.03010	139.5
[M]-	196.03120	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe