CID 736215

(3,5-dimethylphenyl)thiourea

Structural Information

Molecular Formula
C9H12N2S
SMILES
CC1=CC(=CC(=C1)NC(=S)N)C
InChI
InChI=1S/C9H12N2S/c1-6-3-7(2)5-8(4-6)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12)
InChIKey
XOAYHDJRYDSPJZ-UHFFFAOYSA-N
Compound name
(3,5-dimethylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

127
Patents

180.07211 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.07939 137.5
[M+Na]+ 203.06133 145.3
[M-H]- 179.06483 141.2
[M+NH4]+ 198.10593 157.6
[M+K]+ 219.03527 141.5
[M+H-H2O]+ 163.06937 131.5
[M+HCOO]- 225.07031 157.0
[M+CH3COO]- 239.08596 185.8
[M+Na-2H]- 201.04678 139.5
[M]+ 180.07156 136.3
[M]- 180.07266 136.3
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