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

4308
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.