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]+ 254.084546 151.2
[M+Na]+ 276.066488 160.9
[M-H]- 252.069994 154.5
[M+NH4]+ 271.111093 170.8
[M+K]+ 292.040428 157.1
[M+H-H2O]+ 236.074530 145.2
[M+HCOO]- 298.075471 166.4
[M+CH3COO]- 312.091121 191.7
[M+Na-2H]- 274.051936 155.7
[M]+ 253.07672142 154.7
[M]- 253.07781858 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.