CID 99178

Urea, 1-(2-benzothiazolyl)-3-butyl-

Structural Information

Molecular Formula
C12H15N3OS
SMILES
CCCCNC(=O)NC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C12H15N3OS/c1-2-3-8-13-11(16)15-12-14-9-6-4-5-7-10(9)17-12/h4-7H,2-3,8H2,1H3,(H2,13,14,15,16)
InChIKey
WCACAOOHRJEGAC-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-yl)-3-butylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

249.09358 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.10086 153.5
[M+Na]+ 272.08280 161.8
[M-H]- 248.08630 157.2
[M+NH4]+ 267.12740 172.6
[M+K]+ 288.05674 157.7
[M+H-H2O]+ 232.09084 146.6
[M+HCOO]- 294.09178 174.2
[M+CH3COO]- 308.10743 195.4
[M+Na-2H]- 270.06825 158.2
[M]+ 249.09303 157.4
[M]- 249.09413 157.4
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

No patent data available for this compound.