CID 3002011

1-methyl-3-(4-methylsulfonylphenyl)thiourea

Structural Information

Molecular Formula
C9H12N2O2S2
SMILES
CNC(=S)NC1=CC=C(C=C1)S(=O)(=O)C
InChI
InChI=1S/C9H12N2O2S2/c1-10-9(14)11-7-3-5-8(6-4-7)15(2,12)13/h3-6H,1-2H3,(H2,10,11,14)
InChIKey
FUXVQHBYOGPVNL-UHFFFAOYSA-N
Compound name
1-methyl-3-(4-methylsulfonylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.03403 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.04131 151.0
[M+Na]+ 267.02325 158.1
[M-H]- 243.02675 154.2
[M+NH4]+ 262.06785 168.2
[M+K]+ 282.99719 152.9
[M+H-H2O]+ 227.03129 144.5
[M+HCOO]- 289.03223 164.3
[M+CH3COO]- 303.04788 192.1
[M+Na-2H]- 265.00870 153.7
[M]+ 244.03348 151.7
[M]- 244.03458 151.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.