CID 5383

Tebuthiuron

Structural Information

Molecular Formula
C9H16N4OS
SMILES
CC(C)(C)C1=NN=C(S1)N(C)C(=O)NC
InChI
InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)
InChIKey
HBPDKDSFLXWOAE-UHFFFAOYSA-N
Compound name
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

59
References

21538
Patents

228.10448 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.11176 153.0
[M+Na]+ 251.09370 160.5
[M-H]- 227.09720 156.1
[M+NH4]+ 246.13830 171.3
[M+K]+ 267.06764 159.8
[M+H-H2O]+ 211.10174 145.8
[M+HCOO]- 273.10268 170.8
[M+CH3COO]- 287.11833 195.1
[M+Na-2H]- 249.07915 154.7
[M]+ 228.10393 156.3
[M]- 228.10503 156.3
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