CID 3071555

Brn 4813890

Structural Information

Molecular Formula
C16H17N5
SMILES
C=CCN(CC=C)C1=NC2=CC=CC=C2N3C=NN=C3C1
InChI
InChI=1S/C16H17N5/c1-3-9-20(10-4-2)15-11-16-19-17-12-21(16)14-8-6-5-7-13(14)18-15/h3-8,12H,1-2,9-11H2
InChIKey
ICCMZPZSSWUUFP-UHFFFAOYSA-N
Compound name
N,N-bis(prop-2-enyl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.1484 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.15568 165.8
[M+Na]+ 302.13762 174.3
[M-H]- 278.14112 168.9
[M+NH4]+ 297.18222 180.0
[M+K]+ 318.11156 172.3
[M+H-H2O]+ 262.14566 155.0
[M+HCOO]- 324.14660 184.7
[M+CH3COO]- 338.16225 176.3
[M+Na-2H]- 300.12307 171.5
[M]+ 279.14785 165.4
[M]- 279.14895 165.4
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.