CID 726363

6361-95-1

Structural Information

Molecular Formula
C14H14N2O2S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C14H14N2O2S2/c1-11-7-9-13(10-8-11)20(17,18)16-14(19)15-12-5-3-2-4-6-12/h2-10H,1H3,(H2,15,16,19)
InChIKey
YRWXBKFHKPTRKR-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)sulfonyl-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

30
Patents

306.04968 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.05696 167.0
[M+Na]+ 329.03890 173.8
[M-H]- 305.04240 173.1
[M+NH4]+ 324.08350 181.5
[M+K]+ 345.01284 167.0
[M+H-H2O]+ 289.04694 159.5
[M+HCOO]- 351.04788 180.7
[M+CH3COO]- 365.06353 202.8
[M+Na-2H]- 327.02435 170.7
[M]+ 306.04913 167.3
[M]- 306.05023 167.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe