CID 477482

Chembl107963

Structural Information

Molecular Formula
C21H18N4O3S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)CC3=CC(=CC=C3)NC(=O)C4=CC=C(C=C4)NN
InChI
InChI=1S/C21H18N4O3S/c1-12-11-29-20-18(12)21(27)28-17(24-20)10-13-3-2-4-16(9-13)23-19(26)14-5-7-15(25-22)8-6-14/h2-9,11,25H,10,22H2,1H3,(H,23,26)
InChIKey
KKQYHXOPJNLGFK-UHFFFAOYSA-N
Compound name
4-hydrazinyl-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

406.10995 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.117226 194.6
[M+Na]+ 429.099168 204.0
[M-H]- 405.102674 205.6
[M+NH4]+ 424.143773 205.1
[M+K]+ 445.073108 198.5
[M+H-H2O]+ 389.107210 185.5
[M+HCOO]- 451.108151 215.1
[M+CH3COO]- 465.123801 205.1
[M+Na-2H]- 427.084616 197.8
[M]+ 406.10940142 199.3
[M]- 406.11049858 199.3
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

No patent data available for this compound.