CID 16102148

Rapalexin a

Structural Information

Molecular Formula
C10H8N2OS
SMILES
COC1=CC=CC2=C1C(=CN2)N=C=S
InChI
InChI=1S/C10H8N2OS/c1-13-9-4-2-3-7-10(9)8(5-11-7)12-6-14/h2-5,11H,1H3
InChIKey
DJDFPSQNQFBWJR-UHFFFAOYSA-N
Compound name
3-isothiocyanato-4-methoxy-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1
Patents

204.03574 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.04302 142.1
[M+Na]+ 227.02496 155.1
[M+NH4]+ 222.06956 151.1
[M+K]+ 242.99890 147.5
[M-H]- 203.02846 144.6
[M+Na-2H]- 225.01041 148.3
[M]+ 204.03519 145.1
[M]- 204.03629 145.1
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