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

59
Patents

383.07623 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.083506 193.7
[M+Na]+ 406.065448 207.6
[M-H]- 382.068954 198.7
[M+NH4]+ 401.110053 206.7
[M+K]+ 422.039388 198.4
[M+H-H2O]+ 366.073490 180.5
[M+HCOO]- 428.074431 200.5
[M+CH3COO]- 442.090081 202.4
[M+Na-2H]- 404.050896 193.8
[M]+ 383.07568142 194.5
[M]- 383.07677858 194.5
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