CID 44182375

It5p8ps8ik

Structural Information

Molecular Formula
C12H15N3S
SMILES
CCN[C@@H]1CC2=CC3=C(C=C2C1)SC(=N3)N
InChI
InChI=1S/C12H15N3S/c1-2-14-9-3-7-5-10-11(6-8(7)4-9)16-12(13)15-10/h5-6,9,14H,2-4H2,1H3,(H2,13,15)/t9-/m1/s1
InChIKey
GTXFOEHPKNATLV-SECBINFHSA-N
Compound name
(6R)-6-N-ethyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzothiazole-2,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

233.09866 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.105936 148.0
[M+Na]+ 256.087878 158.7
[M-H]- 232.091384 152.9
[M+NH4]+ 251.132483 171.0
[M+K]+ 272.061818 154.0
[M+H-H2O]+ 216.095920 142.7
[M+HCOO]- 278.096861 168.1
[M+CH3COO]- 292.112511 161.6
[M+Na-2H]- 254.073326 151.1
[M]+ 233.09811142 150.6
[M]- 233.09920858 150.6
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