CID 41226

Jpb 10

Structural Information

Molecular Formula
C12H7NO3S
SMILES
C1=CSC(=C1)C(=O)C2=CC3=C(C=C2)NC(=O)O3
InChI
InChI=1S/C12H7NO3S/c14-11(10-2-1-5-17-10)7-3-4-8-9(6-7)16-12(15)13-8/h1-6H,(H,13,15)
InChIKey
KJWQYEHVOQJWCT-UHFFFAOYSA-N
Compound name
6-(thiophene-2-carbonyl)-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.01466 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.02194 150.3
[M+Na]+ 268.00388 162.5
[M-H]- 244.00738 158.1
[M+NH4]+ 263.04848 170.0
[M+K]+ 283.97782 159.3
[M+H-H2O]+ 228.01192 145.5
[M+HCOO]- 290.01286 169.9
[M+CH3COO]- 304.02851 164.7
[M+Na-2H]- 265.98933 152.9
[M]+ 245.01411 155.7
[M]- 245.01521 155.7
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.