CID 16007

Benzthiazuron

Structural Information

Molecular Formula
C9H9N3OS
SMILES
CNC(=O)NC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C9H9N3OS/c1-10-8(13)12-9-11-6-4-2-3-5-7(6)14-9/h2-5H,1H3,(H2,10,11,12,13)
InChIKey
DTCJYIIKPVRVDD-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-yl)-3-methylurea
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

8550
Patents

207.04663 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.053906 140.2
[M+Na]+ 230.035848 149.8
[M-H]- 206.039354 144.4
[M+NH4]+ 225.080453 161.0
[M+K]+ 246.009788 146.4
[M+H-H2O]+ 190.043890 133.8
[M+HCOO]- 252.044831 161.9
[M+CH3COO]- 266.060481 186.4
[M+Na-2H]- 228.021296 146.3
[M]+ 207.04608142 143.0
[M]- 207.04717858 143.0
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