CID 3002131

258850-02-1

Structural Information

Molecular Formula
C17H23ClN2S
SMILES
CC(C)C1C(=S)NC2=C(CN1CC=C(C)C)C=C(C=C2)Cl
InChI
InChI=1S/C17H23ClN2S/c1-11(2)7-8-20-10-13-9-14(18)5-6-15(13)19-17(21)16(20)12(3)4/h5-7,9,12,16H,8,10H2,1-4H3,(H,19,21)
InChIKey
ZVWHFTBQICNURY-UHFFFAOYSA-N
Compound name
7-chloro-4-(3-methylbut-2-enyl)-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.12704 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.13432 169.9
[M+Na]+ 345.11626 176.2
[M-H]- 321.11976 171.0
[M+NH4]+ 340.16086 183.2
[M+K]+ 361.09020 173.8
[M+H-H2O]+ 305.12430 163.2
[M+HCOO]- 367.12524 173.7
[M+CH3COO]- 381.14089 207.8
[M+Na-2H]- 343.10171 166.7
[M]+ 322.12649 167.6
[M]- 322.12759 167.6
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.