CID 3078882

Brn 5979437

Structural Information

Molecular Formula
C15H13NO3S
SMILES
CC1C(=O)N(C2=C(O1)C=C(C=C2)C(=O)C3=CC=CS3)C
InChI
InChI=1S/C15H13NO3S/c1-9-15(18)16(2)11-6-5-10(8-12(11)19-9)14(17)13-4-3-7-20-13/h3-9H,1-2H3
InChIKey
WXYNOWBYYNYICR-UHFFFAOYSA-N
Compound name
2,4-dimethyl-7-(thiophene-2-carbonyl)-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.0616 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.06888 163.1
[M+Na]+ 310.05082 172.9
[M-H]- 286.05432 170.9
[M+NH4]+ 305.09542 180.0
[M+K]+ 326.02476 170.0
[M+H-H2O]+ 270.05886 156.9
[M+HCOO]- 332.05980 178.0
[M+CH3COO]- 346.07545 175.7
[M+Na-2H]- 308.03627 163.4
[M]+ 287.06105 166.9
[M]- 287.06215 166.9
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.