CID 477472

Chembl107126

Structural Information

Molecular Formula
C21H16N2O4S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)CC3=CC=C(C=C3)C(=O)C4=CC=C(C=C4)NO
InChI
InChI=1S/C21H16N2O4S/c1-12-11-28-20-18(12)21(25)27-17(22-20)10-13-2-4-14(5-3-13)19(24)15-6-8-16(23-26)9-7-15/h2-9,11,23,26H,10H2,1H3
InChIKey
RNBZROAPMYVHBE-UHFFFAOYSA-N
Compound name
2-[[4-[4-(hydroxyamino)benzoyl]phenyl]methyl]-5-methylthieno[2,3-d][1,3]oxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

392.08307 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.09035 190.8
[M+Na]+ 415.07229 201.2
[M-H]- 391.07579 201.2
[M+NH4]+ 410.11689 201.9
[M+K]+ 431.04623 196.0
[M+H-H2O]+ 375.08033 182.5
[M+HCOO]- 437.08127 208.7
[M+CH3COO]- 451.09692 201.8
[M+Na-2H]- 413.05774 192.9
[M]+ 392.08252 197.3
[M]- 392.08362 197.3
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