CID 134342

36085-44-6

Structural Information

Molecular Formula

C₁₄H₁₆ClN₃S

SMILES

C1CN(CCC2=C1N=C(S2)N)CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C14H16ClN3S/c15-11-3-1-10(2-4-11)9-18-7-5-12-13(6-8-18)19-14(16)17-12/h1-4H,5-9H2,(H2,16,17)

InChIKey

QHNGFZZXGOFXPN-UHFFFAOYSA-N

Compound name

6-[(4-chlorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 17
References: 30
Patents: 293.07535 Da
Monoisotopic Mass: 3.0
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]+	294.08263	166.2
[M+Na]+	316.06457	174.4
[M-H]-	292.06807	171.7
[M+NH4]+	311.10917	182.1
[M+K]+	332.03851	172.1
[M+H-H2O]+	276.07261	158.1
[M+HCOO]-	338.07355	176.4
[M+CH3COO]-	352.08920	176.6
[M+Na-2H]-	314.05002	166.1
[M]+	293.07480	163.7
[M]-	293.07590	163.7

Literature stripe

literature stripe

Patent stripe

patents stripe