CID 9837171

4299-07-4

Structural Information

Molecular Formula
C11H13NOS
SMILES
CCCCN1C(=O)C2=CC=CC=C2S1
InChI
InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3
InChIKey
LUYIHWDYPAZCNN-UHFFFAOYSA-N
Compound name
2-butyl-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

3055
Patents

207.0718 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.07908 142.0
[M+Na]+ 230.06102 153.8
[M-H]- 206.06452 146.5
[M+NH4]+ 225.10562 164.1
[M+K]+ 246.03496 149.7
[M+H-H2O]+ 190.06906 136.4
[M+HCOO]- 252.07000 162.2
[M+CH3COO]- 266.08565 184.4
[M+Na-2H]- 228.04647 146.1
[M]+ 207.07125 148.2
[M]- 207.07235 148.2
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.