CID 3003937

69540-73-4

Structural Information

Molecular Formula
C13H15N3S
SMILES
C1CCN(C1)C2=NC3=CC=CC=C3NC(=S)C2
InChI
InChI=1S/C13H15N3S/c17-13-9-12(16-7-3-4-8-16)14-10-5-1-2-6-11(10)15-13/h1-2,5-6H,3-4,7-9H2,(H,15,17)
InChIKey
TZIIJYDOVXDETG-UHFFFAOYSA-N
Compound name
4-pyrrolidin-1-yl-1,3-dihydro-1,5-benzodiazepine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.09866 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.10594 156.6
[M+Na]+ 268.08788 163.1
[M-H]- 244.09138 159.9
[M+NH4]+ 263.13248 171.7
[M+K]+ 284.06182 161.0
[M+H-H2O]+ 228.09592 148.1
[M+HCOO]- 290.09686 167.4
[M+CH3COO]- 304.11251 166.4
[M+Na-2H]- 266.07333 156.7
[M]+ 245.09811 150.0
[M]- 245.09921 150.0
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.