CID 477487

Chembl317816

Structural Information

Molecular Formula
C21H17N3O3S
SMILES
CC1=CSC2=C1C(=O)NC(=N2)CC3=CC=C(C=C3)C(=O)C4=CC(=CC=C4)NO
InChI
InChI=1S/C21H17N3O3S/c1-12-11-28-21-18(12)20(26)22-17(23-21)9-13-5-7-14(8-6-13)19(25)15-3-2-4-16(10-15)24-27/h2-8,10-11,24,27H,9H2,1H3,(H,22,23,26)
InChIKey
MBPQFGXEBOXXAI-UHFFFAOYSA-N
Compound name
2-[[4-[3-(hydroxyamino)benzoyl]phenyl]methyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.09906 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.10634 190.0
[M+Na]+ 414.08828 200.0
[M-H]- 390.09178 197.0
[M+NH4]+ 409.13288 200.5
[M+K]+ 430.06222 192.0
[M+H-H2O]+ 374.09632 181.5
[M+HCOO]- 436.09726 205.7
[M+CH3COO]- 450.11291 199.7
[M+Na-2H]- 412.07373 191.4
[M]+ 391.09851 193.4
[M]- 391.09961 193.4
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.