CID 3002130

258850-01-0

Structural Information

Molecular Formula
C12H15ClN2S
SMILES
CC(C)C1C(=S)NC2=C(CN1)C=C(C=C2)Cl
InChI
InChI=1S/C12H15ClN2S/c1-7(2)11-12(16)15-10-4-3-9(13)5-8(10)6-14-11/h3-5,7,11,14H,6H2,1-2H3,(H,15,16)
InChIKey
DBERKLIXSOACGG-UHFFFAOYSA-N
Compound name
7-chloro-3-propan-2-yl-1,3,4,5-tetrahydro-1,4-benzodiazepine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

254.06445 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.07173 151.5
[M+Na]+ 277.05367 158.5
[M-H]- 253.05717 151.5
[M+NH4]+ 272.09827 166.4
[M+K]+ 293.02761 156.4
[M+H-H2O]+ 237.06171 145.4
[M+HCOO]- 299.06265 156.1
[M+CH3COO]- 313.07830 161.1
[M+Na-2H]- 275.03912 151.7
[M]+ 254.06390 146.6
[M]- 254.06500 146.6
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

No patent data available for this compound.