CID 206256

Brn 0996596

Structural Information

Molecular Formula
C13H18N2O2S
SMILES
CCCCC1=NCC2=CC=CC=C2S(=O)(=O)N1C
InChI
InChI=1S/C13H18N2O2S/c1-3-4-9-13-14-10-11-7-5-6-8-12(11)18(16,17)15(13)2/h5-8H,3-4,9-10H2,1-2H3
InChIKey
OIHZOBXUMVXCAP-UHFFFAOYSA-N
Compound name
3-butyl-2-methyl-5H-1lambda6,2,4-benzothiadiazepine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.1089 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.116176 155.7
[M+Na]+ 289.098118 163.9
[M-H]- 265.101624 159.0
[M+NH4]+ 284.142723 172.4
[M+K]+ 305.072058 164.1
[M+H-H2O]+ 249.106160 148.7
[M+HCOO]- 311.107101 169.8
[M+CH3COO]- 325.122751 196.6
[M+Na-2H]- 287.083566 159.6
[M]+ 266.10835142 157.0
[M]- 266.10944858 157.0
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.