CID 506502

1-[(4-chlorophenyl)methyl]-4-isobutoxy-2$l^{6},1,3-benzothiadiazine 2,2-dioxide

Structural Information

Molecular Formula
C18H19ClN2O3S
SMILES
CC(C)COC1=NS(=O)(=O)N(C2=CC=CC=C21)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H19ClN2O3S/c1-13(2)12-24-18-16-5-3-4-6-17(16)21(25(22,23)20-18)11-14-7-9-15(19)10-8-14/h3-10,13H,11-12H2,1-2H3
InChIKey
JPNWCINGVJHIIC-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-4-(2-methylpropoxy)-2lambda6,1,3-benzothiadiazine 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.0805 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.08778 182.1
[M+Na]+ 401.06972 192.5
[M-H]- 377.07322 187.3
[M+NH4]+ 396.11432 196.0
[M+K]+ 417.04366 186.4
[M+H-H2O]+ 361.07776 174.0
[M+HCOO]- 423.07870 191.2
[M+CH3COO]- 437.09435 192.5
[M+Na-2H]- 399.05517 185.0
[M]+ 378.07995 189.3
[M]- 378.08105 189.3
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

No patent data available for this compound.