CID 3041455

Clotizolam

Structural Information

Molecular Formula
C15H10Cl2N4S
SMILES
CC1=NN=C2N1C3=C(C=C(S3)Cl)C(=NC2)C4=CC=CC=C4Cl
InChI
InChI=1S/C15H10Cl2N4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)16)10-6-12(17)22-15(10)21(8)13/h2-6H,7H2,1H3
InChIKey
CHGXYVPOFYZWRH-UHFFFAOYSA-N
Compound name
4-chloro-7-(2-chlorophenyl)-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
1
Annotation Hits

0
References

6
Patents

348.00034 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.00762 176.7
[M+Na]+ 370.98956 192.7
[M-H]- 346.99306 182.7
[M+NH4]+ 366.03416 192.5
[M+K]+ 386.96350 188.7
[M+H-H2O]+ 330.99760 167.3
[M+HCOO]- 392.99854 183.8
[M+CH3COO]- 407.01419 188.4
[M+Na-2H]- 368.97501 176.5
[M]+ 347.99979 182.4
[M]- 348.00089 182.4
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

patents stripe