CID 3307

Etizolam

Structural Information

Molecular Formula
C17H15ClN4S
SMILES
CCC1=CC2=C(S1)N3C(=NN=C3CN=C2C4=CC=CC=C4Cl)C
InChI
InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3
InChIKey
VMZUTJCNQWMAGF-UHFFFAOYSA-N
Compound name
7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

126
References

4455
Patents

342.0706 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.07788 180.2
[M+Na]+ 365.05982 194.8
[M-H]- 341.06332 187.0
[M+NH4]+ 360.10442 195.9
[M+K]+ 381.03376 190.8
[M+H-H2O]+ 325.06786 171.3
[M+HCOO]- 387.06880 191.6
[M+CH3COO]- 401.08445 191.9
[M+Na-2H]- 363.04527 179.7
[M]+ 342.07005 185.9
[M]- 342.07115 185.9
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