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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.08263 164.3
[M+Na]+ 316.06457 175.5
[M+NH4]+ 311.10917 172.9
[M+K]+ 332.03851 168.7
[M-H]- 292.06807 168.3
[M+Na-2H]- 314.05002 170.2
[M]+ 293.07480 167.7
[M]- 293.07590 167.7
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