CID 3041165

2,1,3-benzothia(s iv)diazole-4,7-diol, 5-methyl-, diacetate

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₄S

SMILES

CC1=C(C2=NSN=C2C(=C1)OC(=O)C)OC(=O)C

InChI

InChI=1S/C11H10N2O4S/c1-5-4-8(16-6(2)14)9-10(13-18-12-9)11(5)17-7(3)15/h4H,1-3H3

InChIKey

GWSPEBNBGPGFDV-UHFFFAOYSA-N

Compound name

(4-acetyloxy-5-methyl-2,1,3-benzothiadiazol-7-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 266.03613 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	267.043406	155.4
[M+Na]+	289.025348	167.0
[M-H]-	265.028854	158.9
[M+NH4]+	284.069953	173.4
[M+K]+	304.999288	164.9
[M+H-H2O]+	249.033390	149.1
[M+HCOO]-	311.034331	172.9
[M+CH3COO]-	325.049981	194.0
[M+Na-2H]-	287.010796	157.1
[M]+	266.03558142	164.6
[M]-	266.03667858	164.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.