CID 1913406

Necrostatin-5

Structural Information

Molecular Formula
C19H17N3O2S2
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC#N)SC4=C3CCCC4
InChI
InChI=1S/C19H17N3O2S2/c1-24-13-8-6-12(7-9-13)22-18(23)16-14-4-2-3-5-15(14)26-17(16)21-19(22)25-11-10-20/h6-9H,2-5,11H2,1H3
InChIKey
VGONMECBFMCKBS-UHFFFAOYSA-N
Compound name
2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

74
Patents

383.07623 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.08351 178.6
[M+Na]+ 406.06545 192.5
[M+NH4]+ 401.11005 184.1
[M+K]+ 422.03939 179.6
[M-H]- 382.06895 175.7
[M+Na-2H]- 404.05090 182.2
[M]+ 383.07568 180.0
[M]- 383.07678 180.0
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