CID 429551

1h-1,5-benzodiazepine

Structural Information

Molecular Formula
C9H8N2
SMILES
C1=CC=C2C(=C1)NC=CC=N2
InChI
InChI=1S/C9H8N2/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-7,10H
InChIKey
ZVAPWJGRRUHKGP-UHFFFAOYSA-N
Compound name
1H-1,5-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

35
References

1722
Patents

144.06874 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.07602 124.9
[M+Na]+ 167.05796 132.2
[M-H]- 143.06146 126.8
[M+NH4]+ 162.10256 142.9
[M+K]+ 183.03190 132.6
[M+H-H2O]+ 127.06600 118.5
[M+HCOO]- 189.06694 144.8
[M+CH3COO]- 203.08259 137.6
[M+Na-2H]- 165.04341 135.7
[M]+ 144.06819 120.0
[M]- 144.06929 120.0
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