CID 2771690

904813-50-9

Structural Information

Molecular Formula
C13H14N2S
SMILES
C1CNC2=CC=CC=C2NC1C3=CC=CS3
InChI
InChI=1S/C13H14N2S/c1-2-5-11-10(4-1)14-8-7-12(15-11)13-6-3-9-16-13/h1-6,9,12,14-15H,7-8H2
InChIKey
LEFCCRGYHRDPRB-UHFFFAOYSA-N
Compound name
4-thiophen-2-yl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

230.08777 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.09505 151.7
[M+Na]+ 253.07699 157.4
[M-H]- 229.08049 155.0
[M+NH4]+ 248.12159 167.7
[M+K]+ 269.05093 155.1
[M+H-H2O]+ 213.08503 144.8
[M+HCOO]- 275.08597 163.5
[M+CH3COO]- 289.10162 161.7
[M+Na-2H]- 251.06244 153.3
[M]+ 230.08722 144.6
[M]- 230.08832 144.6
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