CID 658022

2-[(4-chloro-2,1,3-benzothiadiazol-5-yl)oxy]acetic acid

Structural Information

Molecular Formula
C8H5ClN2O3S
SMILES
C1=CC2=NSN=C2C(=C1OCC(=O)O)Cl
InChI
InChI=1S/C8H5ClN2O3S/c9-7-5(14-3-6(12)13)2-1-4-8(7)11-15-10-4/h1-2H,3H2,(H,12,13)
InChIKey
JOKMZWMTODEYKE-UHFFFAOYSA-N
Compound name
2-[(4-chloro-2,1,3-benzothiadiazol-5-yl)oxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

243.97095 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.97823 144.5
[M+Na]+ 266.96017 156.9
[M-H]- 242.96367 146.6
[M+NH4]+ 262.00477 163.4
[M+K]+ 282.93411 152.6
[M+H-H2O]+ 226.96821 139.4
[M+HCOO]- 288.96915 157.6
[M+CH3COO]- 302.98480 184.3
[M+Na-2H]- 264.94562 148.5
[M]+ 243.97040 152.2
[M]- 243.97150 152.2
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

patents stripe