CID 3033608

74389-71-2

Structural Information

Molecular Formula
C10H12N2S
SMILES
CC1CC(=S)NC2=CC=CC=C2N1
InChI
InChI=1S/C10H12N2S/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)
InChIKey
IZJYTDCZXXJUGJ-UHFFFAOYSA-N
Compound name
2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

192.07211 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.07939 139.3
[M+Na]+ 215.06133 145.4
[M-H]- 191.06483 139.6
[M+NH4]+ 210.10593 155.5
[M+K]+ 231.03527 144.3
[M+H-H2O]+ 175.06937 133.2
[M+HCOO]- 237.07031 149.8
[M+CH3COO]- 251.08596 149.7
[M+Na-2H]- 213.04678 142.2
[M]+ 192.07156 132.2
[M]- 192.07266 132.2
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

patents stripe