CID 89045

3-butyl-1h-2,3-benzothiazin-4(3h)-one 2,2-dioxide

Structural Information

Molecular Formula
C12H15NO3S
SMILES
CCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O
InChI
InChI=1S/C12H15NO3S/c1-2-3-8-13-12(14)11-7-5-4-6-10(11)9-17(13,15)16/h4-7H,2-3,8-9H2,1H3
InChIKey
YWSIDZBIXJZMTH-UHFFFAOYSA-N
Compound name
3-butyl-2,2-dioxo-1H-2lambda6,3-benzothiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.07727 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.08455 151.2
[M+Na]+ 276.06649 160.9
[M-H]- 252.06999 154.5
[M+NH4]+ 271.11109 170.8
[M+K]+ 292.04043 157.1
[M+H-H2O]+ 236.07453 145.2
[M+HCOO]- 298.07547 166.4
[M+CH3COO]- 312.09112 191.7
[M+Na-2H]- 274.05194 155.7
[M]+ 253.07672 154.7
[M]- 253.07782 154.7
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.