CID 2771762

2,3,4,5-tetrahydro-1h-1,4-benzodiazepine

Structural Information

Molecular Formula
C9H12N2
SMILES
C1CNC2=CC=CC=C2CN1
InChI
InChI=1S/C9H12N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,10-11H,5-7H2
InChIKey
MLXBHOCKBUILHN-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

556
Patents

148.10005 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.10733 128.5
[M+Na]+ 171.08927 133.3
[M-H]- 147.09277 128.2
[M+NH4]+ 166.13387 145.3
[M+K]+ 187.06321 133.0
[M+H-H2O]+ 131.09731 121.9
[M+HCOO]- 193.09825 144.1
[M+CH3COO]- 207.11390 139.3
[M+Na-2H]- 169.07472 136.7
[M]+ 148.09950 119.0
[M]- 148.10060 119.0
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

patents stripe