CID 477481

Chembl317213

Structural Information

Molecular Formula
C21H18N4O3S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)CC3=CC(=CC=C3)NC(=O)C4=CC(=CC=C4)NN
InChI
InChI=1S/C21H18N4O3S/c1-12-11-29-20-18(12)21(27)28-17(24-20)9-13-4-2-6-15(8-13)23-19(26)14-5-3-7-16(10-14)25-22/h2-8,10-11,25H,9,22H2,1H3,(H,23,26)
InChIKey
VWMAMDFZAVTENG-UHFFFAOYSA-N
Compound name
3-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]+ 407.11723 194.6
[M+Na]+ 429.09917 204.0
[M-H]- 405.10267 205.6
[M+NH4]+ 424.14377 205.1
[M+K]+ 445.07311 198.5
[M+H-H2O]+ 389.10721 185.5
[M+HCOO]- 451.10815 215.1
[M+CH3COO]- 465.12380 205.1
[M+Na-2H]- 427.08462 197.8
[M]+ 406.10940 199.3
[M]- 406.11050 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.