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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.04341 155.4
[M+Na]+ 289.02535 167.0
[M-H]- 265.02885 158.9
[M+NH4]+ 284.06995 173.4
[M+K]+ 304.99929 164.9
[M+H-H2O]+ 249.03339 149.1
[M+HCOO]- 311.03433 172.9
[M+CH3COO]- 325.04998 194.0
[M+Na-2H]- 287.01080 157.1
[M]+ 266.03558 164.6
[M]- 266.03668 164.6
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.