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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	234.10594	148.0
[M+Na]+	256.08788	158.7
[M-H]-	232.09138	152.9
[M+NH4]+	251.13248	171.0
[M+K]+	272.06182	154.0
[M+H-H2O]+	216.09592	142.7
[M+HCOO]-	278.09686	168.1
[M+CH3COO]-	292.11251	161.6
[M+Na-2H]-	254.07333	151.1
[M]+	233.09811	150.6
[M]-	233.09921	150.6

Literature stripe

literature stripe

Patent stripe

patents stripe