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]+ 185.08217 140.3
[M+Na]+ 207.06411 149.7
[M-H]- 183.06761 141.2
[M+NH4]+ 202.10871 154.6
[M+K]+ 223.03805 148.7
[M+H-H2O]+ 167.07215 126.7
[M+HCOO]- 229.07309 156.6
[M+CH3COO]- 243.08874 150.5
[M+Na-2H]- 205.04956 147.2
[M]+ 184.07434 130.3
[M]- 184.07544 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.