CID 1239801

Necrostatin-7

Structural Information

Molecular Formula
C16H10FN5OS2
SMILES
C1=CC(=CC=C1C2=C(C=NN2)/C=C\3/C(=O)N(C(=N)S3)C4=NC=CS4)F
InChI
InChI=1S/C16H10FN5OS2/c17-11-3-1-9(2-4-11)13-10(8-20-21-13)7-12-14(23)22(15(18)25-12)16-19-5-6-24-16/h1-8,18H,(H,20,21)/b12-7-,18-15?
InChIKey
SMJGLNVGTJLIRV-KBEFMPHXSA-N
Compound name
(5Z)-5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

71
Patents

371.03107 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.03835 180.8
[M+Na]+ 394.02029 192.0
[M+NH4]+ 389.06489 186.8
[M+K]+ 409.99423 187.3
[M-H]- 370.02379 184.2
[M+Na-2H]- 392.00574 186.9
[M]+ 371.03052 183.9
[M]- 371.03162 183.9
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