CID 477479

Chembl322676

Structural Information

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

0
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

No patent data available for this compound.