CID 211520

23274-77-3

Structural Information

Molecular Formula
C12H15NO4S
SMILES
CCCOC(=O)CC1C2=CC=CC=C2S(=O)(=O)N1
InChI
InChI=1S/C12H15NO4S/c1-2-7-17-12(14)8-10-9-5-3-4-6-11(9)18(15,16)13-10/h3-6,10,13H,2,7-8H2,1H3
InChIKey
BQZLOMNAETZBLZ-UHFFFAOYSA-N
Compound name
propyl 2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.07217 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.07945 157.4
[M+Na]+ 292.06139 166.5
[M-H]- 268.06489 159.5
[M+NH4]+ 287.10599 177.3
[M+K]+ 308.03533 162.9
[M+H-H2O]+ 252.06943 152.4
[M+HCOO]- 314.07037 172.6
[M+CH3COO]- 328.08602 189.8
[M+Na-2H]- 290.04684 159.7
[M]+ 269.07162 161.8
[M]- 269.07272 161.8
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.