CID 135413564

Brassilexin

Structural Information

Molecular Formula
C9H6N2S
SMILES
C1=CC=C2C(=C1)C3=C(N2)SN=C3
InChI
InChI=1S/C9H6N2S/c1-2-4-8-6(3-1)7-5-10-12-9(7)11-8/h1-5,11H
InChIKey
NHMBEDDKDVIBQD-UHFFFAOYSA-N
Compound name
4H-[1,2]thiazolo[5,4-b]indole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

121
Patents

174.02516 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.032436 130.9
[M+Na]+ 197.014378 145.1
[M-H]- 173.017884 134.6
[M+NH4]+ 192.058983 155.1
[M+K]+ 212.988318 140.5
[M+H-H2O]+ 157.022420 126.1
[M+HCOO]- 219.023361 151.1
[M+CH3COO]- 233.039011 146.4
[M+Na-2H]- 194.999826 137.4
[M]+ 174.02461142 135.7
[M]- 174.02570858 135.7
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