CID 12434325

Metizolam

Structural Information

Molecular Formula
C16H13ClN4S
SMILES
CCC1=CC2=C(S1)N3C=NN=C3CN=C2C4=CC=CC=C4Cl
InChI
InChI=1S/C16H13ClN4S/c1-2-10-7-12-15(11-5-3-4-6-13(11)17)18-8-14-20-19-9-21(14)16(12)22-10/h3-7,9H,2,8H2,1H3
InChIKey
NQSSWDKQLVBUQN-UHFFFAOYSA-N
Compound name
7-(2-chlorophenyl)-4-ethyl-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
1
Annotation Hits

2
References

134
Patents

328.05493 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.06221 175.4
[M+Na]+ 351.04415 189.6
[M-H]- 327.04765 181.9
[M+NH4]+ 346.08875 191.3
[M+K]+ 367.01809 185.7
[M+H-H2O]+ 311.05219 166.3
[M+HCOO]- 373.05313 187.1
[M+CH3COO]- 387.06878 187.1
[M+Na-2H]- 349.02960 176.0
[M]+ 328.05438 180.4
[M]- 328.05548 180.4
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