CID 3042976

Jpb 9

Structural Information

Molecular Formula
C13H9NO3S
SMILES
CN1C2=C(C=C(C=C2)C(=O)C3=CC=CS3)OC1=O
InChI
InChI=1S/C13H9NO3S/c1-14-9-5-4-8(7-10(9)17-13(14)16)12(15)11-3-2-6-18-11/h2-7H,1H3
InChIKey
XWGUSRYBMKNQCK-UHFFFAOYSA-N
Compound name
3-methyl-6-(thiophene-2-carbonyl)-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.0303 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.03758 154.7
[M+Na]+ 282.01952 167.8
[M-H]- 258.02302 164.1
[M+NH4]+ 277.06412 174.9
[M+K]+ 297.99346 165.2
[M+H-H2O]+ 242.02756 149.8
[M+HCOO]- 304.02850 175.5
[M+CH3COO]- 318.04415 169.7
[M+Na-2H]- 280.00497 156.5
[M]+ 259.02975 162.7
[M]- 259.03085 162.7
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.