CID 636970

Camalexin

Structural Information

Molecular Formula
C11H8N2S
SMILES
C1=CC=C2C(=C1)C(=CN2)C3=NC=CS3
InChI
InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H
InChIKey
IYODIJVWGPRBGQ-UHFFFAOYSA-N
Compound name
2-(1H-indol-3-yl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

323
References

395
Patents

200.04082 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.04810 139.5
[M+Na]+ 223.03004 151.8
[M-H]- 199.03354 145.1
[M+NH4]+ 218.07464 161.2
[M+K]+ 239.00398 146.8
[M+H-H2O]+ 183.03808 133.6
[M+HCOO]- 245.03902 159.3
[M+CH3COO]- 259.05467 154.0
[M+Na-2H]- 221.01549 143.3
[M]+ 200.04027 142.1
[M]- 200.04137 142.1
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