CID 827322

Deschloroetizolam

Structural Information

Molecular Formula
C17H16N4S
SMILES
CCC1=CC2=C(S1)N3C(=NN=C3CN=C2C4=CC=CC=C4)C
InChI
InChI=1S/C17H16N4S/c1-3-13-9-14-16(12-7-5-4-6-8-12)18-10-15-20-19-11(2)21(15)17(14)22-13/h4-9H,3,10H2,1-2H3
InChIKey
JIOBORXCOGMHSV-UHFFFAOYSA-N
Compound name
4-ethyl-13-methyl-7-phenyl-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

118
Patents

308.10956 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.11684 173.9
[M+Na]+ 331.09878 186.5
[M-H]- 307.10228 180.8
[M+NH4]+ 326.14338 189.8
[M+K]+ 347.07272 183.4
[M+H-H2O]+ 291.10682 165.4
[M+HCOO]- 353.10776 189.7
[M+CH3COO]- 367.12341 185.7
[M+Na-2H]- 329.08423 174.4
[M]+ 308.10901 177.7
[M]- 308.11011 177.7
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