CID 385630

Nsc676976

Structural Information

Molecular Formula
C19H19NO7S
SMILES
CC(=O)OCC1C(C(C=C(O1)C2=NC3=CC=CC=C3S2)OC(=O)C)OC(=O)C
InChI
InChI=1S/C19H19NO7S/c1-10(21)24-9-16-18(26-12(3)23)14(25-11(2)22)8-15(27-16)19-20-13-6-4-5-7-17(13)28-19/h4-8,14,16,18H,9H2,1-3H3
InChIKey
IYLGMZMTCUIEIG-UHFFFAOYSA-N
Compound name
[3,4-diacetyloxy-6-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-pyran-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.08823 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.09551 191.6
[M+Na]+ 428.07745 198.9
[M-H]- 404.08095 199.1
[M+NH4]+ 423.12205 203.0
[M+K]+ 444.05139 198.3
[M+H-H2O]+ 388.08549 184.4
[M+HCOO]- 450.08643 205.3
[M+CH3COO]- 464.10208 219.2
[M+Na-2H]- 426.06290 190.0
[M]+ 405.08768 201.6
[M]- 405.08878 201.6
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

No patent data available for this compound.