CID 477480

Chembl108677

Structural Information

Molecular Formula
C21H17N3O4S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)CC3=CC(=CC=C3)NC(=O)C4=CC=C(C=C4)NO
InChI
InChI=1S/C21H17N3O4S/c1-12-11-29-20-18(12)21(26)28-17(23-20)10-13-3-2-4-16(9-13)22-19(25)14-5-7-15(24-27)8-6-14/h2-9,11,24,27H,10H2,1H3,(H,22,25)
InChIKey
BKDITHGGNIFOAK-UHFFFAOYSA-N
Compound name
4-(hydroxyamino)-N-[3-[(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)methyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

407.09396 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.10124 193.8
[M+Na]+ 430.08318 203.3
[M-H]- 406.08668 204.1
[M+NH4]+ 425.12778 204.0
[M+K]+ 446.05712 198.1
[M+H-H2O]+ 390.09122 185.2
[M+HCOO]- 452.09216 212.6
[M+CH3COO]- 466.10781 204.2
[M+Na-2H]- 428.06863 196.9
[M]+ 407.09341 199.6
[M]- 407.09451 199.6
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