CID 2828334

Necrostatin-1

Structural Information

Molecular Formula
C13H13N3OS
SMILES
CN1C(=O)C(NC1=S)CC2=CNC3=CC=CC=C32
InChI
InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)
InChIKey
TXUWMXQFNYDOEZ-UHFFFAOYSA-N
Compound name
5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

437
References

2096
Patents

259.07794 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.08522 158.9
[M+Na]+ 282.06716 170.5
[M-H]- 258.07066 161.6
[M+NH4]+ 277.11176 176.5
[M+K]+ 298.04110 163.7
[M+H-H2O]+ 242.07520 152.8
[M+HCOO]- 304.07614 172.6
[M+CH3COO]- 318.09179 170.6
[M+Na-2H]- 280.05261 157.1
[M]+ 259.07739 159.1
[M]- 259.07849 159.1
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