CID 3057573

74051-53-9

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₂S₂

SMILES

C=CCNC(=S)NS(=O)(=O)C1=CC=CC=C1

InChI

InChI=1S/C10H12N2O2S2/c1-2-8-11-10(15)12-16(13,14)9-6-4-3-5-7-9/h2-7H,1,8H2,(H2,11,12,15)

InChIKey

ZDXYAAQWZYPADV-UHFFFAOYSA-N

Compound name

1-(benzenesulfonyl)-3-prop-2-enylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 256.03403 Da
Monoisotopic Mass: 1.7
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]+	257.04131	155.0
[M+Na]+	279.02325	161.2
[M-H]-	255.02675	157.8
[M+NH4]+	274.06785	171.4
[M+K]+	294.99719	155.2
[M+H-H2O]+	239.03129	148.2
[M+HCOO]-	301.03223	168.3
[M+CH3COO]-	315.04788	193.1
[M+Na-2H]-	277.00870	157.9
[M]+	256.03348	155.0
[M]-	256.03458	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe