CID 5481003

Pd-144795

Structural Information

Molecular Formula
C13H15NO4S
SMILES
CC(C)OC1=C(S(=O)C2=C1C=C(C=C2)OC)C(=O)N
InChI
InChI=1S/C13H15NO4S/c1-7(2)18-11-9-6-8(17-3)4-5-10(9)19(16)12(11)13(14)15/h4-7H,1-3H3,(H2,14,15)
InChIKey
VCBBOEAKKOXRTJ-UHFFFAOYSA-N
Compound name
5-methoxy-1-oxo-3-propan-2-yloxy-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

78
Patents

281.07217 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.07945 161.1
[M+Na]+ 304.06139 170.2
[M-H]- 280.06489 166.0
[M+NH4]+ 299.10599 180.4
[M+K]+ 320.03533 167.7
[M+H-H2O]+ 264.06943 155.7
[M+HCOO]- 326.07037 179.0
[M+CH3COO]- 340.08602 201.9
[M+Na-2H]- 302.04684 160.1
[M]+ 281.07162 167.4
[M]- 281.07272 167.4
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