CID 4408229

Bentaluron

Structural Information

Molecular Formula
C11H13N3OS
SMILES
CC(C)NC(=O)NC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C11H13N3OS/c1-7(2)12-10(15)14-11-13-8-5-3-4-6-9(8)16-11/h3-7H,1-2H3,(H2,12,13,14,15)
InChIKey
NCJRWSQYSLEKEI-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-yl)-3-propan-2-ylurea
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

4369
Patents

235.07793 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.08521 150.1
[M+Na]+ 258.06715 158.4
[M-H]- 234.07065 154.1
[M+NH4]+ 253.11175 169.7
[M+K]+ 274.04109 155.1
[M+H-H2O]+ 218.07519 143.4
[M+HCOO]- 280.07613 170.0
[M+CH3COO]- 294.09178 193.3
[M+Na-2H]- 256.05260 154.1
[M]+ 235.07738 153.0
[M]- 235.07848 153.0
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