CID 135624512

Desmethylclotiazepam

Structural Information

Molecular Formula
C15H13ClN2OS
SMILES
CCC1=CC2=C(S1)NC(=O)CN=C2C3=CC=CC=C3Cl
InChI
InChI=1S/C15H13ClN2OS/c1-2-9-7-11-14(10-5-3-4-6-12(10)16)17-8-13(19)18-15(11)20-9/h3-7H,2,8H2,1H3,(H,18,19)
InChIKey
NDWDXZCLEWQSMO-UHFFFAOYSA-N
Compound name
5-(2-chlorophenyl)-7-ethyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

304.0437 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.05098 168.2
[M+Na]+ 327.03292 178.2
[M-H]- 303.03642 173.6
[M+NH4]+ 322.07752 183.8
[M+K]+ 343.00686 175.3
[M+H-H2O]+ 287.04096 161.1
[M+HCOO]- 349.04190 178.1
[M+CH3COO]- 363.05755 179.1
[M+Na-2H]- 325.01837 167.9
[M]+ 304.04315 168.2
[M]- 304.04425 168.2
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.