CID 3002128

258849-86-4

Structural Information

Molecular Formula
C15H19ClN2S
SMILES
CC1C(=S)NC2=C(CN1CC=C(C)C)C=C(C=C2)Cl
InChI
InChI=1S/C15H19ClN2S/c1-10(2)6-7-18-9-12-8-13(16)4-5-14(12)17-15(19)11(18)3/h4-6,8,11H,7,9H2,1-3H3,(H,17,19)
InChIKey
ZSVXGVDUYBQMFK-UHFFFAOYSA-N
Compound name
7-chloro-3-methyl-4-(3-methylbut-2-enyl)-3,5-dihydro-1H-1,4-benzodiazepine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.09573 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.10301 163.0
[M+Na]+ 317.08495 170.4
[M-H]- 293.08845 164.3
[M+NH4]+ 312.12955 177.4
[M+K]+ 333.05889 167.9
[M+H-H2O]+ 277.09299 156.4
[M+HCOO]- 339.09393 168.3
[M+CH3COO]- 353.10958 172.4
[M+Na-2H]- 315.07040 161.6
[M]+ 294.09518 160.4
[M]- 294.09628 160.4
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.