CID 203858

Brn 0798119

Structural Information

Molecular Formula
C12H15N3OS
SMILES
CCN(CC)C(=O)NC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C12H15N3OS/c1-3-15(4-2)12(16)14-11-13-9-7-5-6-8-10(9)17-11/h5-8H,3-4H2,1-2H3,(H,13,14,16)
InChIKey
QUXUOKFFPQENCN-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)-1,1-diethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

249.09358 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.100856 154.9
[M+Na]+ 272.082798 163.2
[M-H]- 248.086304 160.1
[M+NH4]+ 267.127403 174.6
[M+K]+ 288.056738 160.5
[M+H-H2O]+ 232.090840 147.7
[M+HCOO]- 294.091781 176.0
[M+CH3COO]- 308.107431 198.8
[M+Na-2H]- 270.068246 158.7
[M]+ 249.09303142 159.9
[M]- 249.09412858 159.9
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

patents stripe