CID 135401782

42510-46-3

Structural Information

Molecular Formula
C10H8N4
SMILES
C1=CC=C2C(=C1)NC=C(C(=N2)N)C#N
InChI
InChI=1S/C10H8N4/c11-5-7-6-13-8-3-1-2-4-9(8)14-10(7)12/h1-4,6,13H,(H2,12,14)
InChIKey
QJZIADSHTCWDAT-UHFFFAOYSA-N
Compound name
4-amino-1H-1,5-benzodiazepine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

184.07489 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.082166 140.3
[M+Na]+ 207.064108 149.7
[M-H]- 183.067614 141.2
[M+NH4]+ 202.108713 154.6
[M+K]+ 223.038048 148.7
[M+H-H2O]+ 167.072150 126.7
[M+HCOO]- 229.073091 156.6
[M+CH3COO]- 243.088741 150.5
[M+Na-2H]- 205.049556 147.2
[M]+ 184.07434142 130.3
[M]- 184.07543858 130.3
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