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

literature stripe

Patent stripe

patents stripe