CID 3071554

Brn 4815591

Structural Information

Molecular Formula
C18H25N5
SMILES
CCCCN(CCCC)C1=NC2=CC=CC=C2N3C=NN=C3C1
InChI
InChI=1S/C18H25N5/c1-3-5-11-22(12-6-4-2)17-13-18-21-19-14-23(18)16-10-8-7-9-15(16)20-17/h7-10,14H,3-6,11-13H2,1-2H3
InChIKey
ZREDQPSOMJADFR-UHFFFAOYSA-N
Compound name
N,N-dibutyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.211 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.21828 175.6
[M+Na]+ 334.20022 182.7
[M-H]- 310.20372 178.3
[M+NH4]+ 329.24482 188.7
[M+K]+ 350.17416 181.3
[M+H-H2O]+ 294.20826 164.3
[M+HCOO]- 356.20920 193.5
[M+CH3COO]- 370.22485 185.2
[M+Na-2H]- 332.18567 180.4
[M]+ 311.21045 177.1
[M]- 311.21155 177.1
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

No patent data available for this compound.