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

7
Patents

259.0303 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.037576 154.7
[M+Na]+ 282.019518 167.8
[M-H]- 258.023024 164.1
[M+NH4]+ 277.064123 174.9
[M+K]+ 297.993458 165.2
[M+H-H2O]+ 242.027560 149.8
[M+HCOO]- 304.028501 175.5
[M+CH3COO]- 318.044151 169.7
[M+Na-2H]- 280.004966 156.5
[M]+ 259.02975142 162.7
[M]- 259.03084858 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

patents stripe