CID 11596088

2h-1,2,4-benzothiadiazine-3-acetic acid, 2-(3-butoxypropyl)-, ethyl ester, 1,1-dioxide

Structural Information

Molecular Formula
C18H26N2O5S
SMILES
CCCCOCCCN1C(=NC2=CC=CC=C2S1(=O)=O)CC(=O)OCC
InChI
InChI=1S/C18H26N2O5S/c1-3-5-12-24-13-8-11-20-17(14-18(21)25-4-2)19-15-9-6-7-10-16(15)26(20,22)23/h6-7,9-10H,3-5,8,11-14H2,1-2H3
InChIKey
DOMNLWUHOJLLGK-UHFFFAOYSA-N
Compound name
ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

382.15625 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.16353 186.5
[M+Na]+ 405.14547 193.6
[M-H]- 381.14897 187.4
[M+NH4]+ 400.19007 199.1
[M+K]+ 421.11941 190.0
[M+H-H2O]+ 365.15351 178.3
[M+HCOO]- 427.15445 199.1
[M+CH3COO]- 441.17010 216.2
[M+Na-2H]- 403.13092 188.5
[M]+ 382.15570 196.0
[M]- 382.15680 196.0
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

patents stripe