CID 135463983

Brn 4819953

Structural Information

Molecular Formula
C19H17N5
SMILES
C1CC1N=C2CC3=NN=C(N3C4=CC=CC=C4N2)C5=CC=CC=C5
InChI
InChI=1S/C19H17N5/c1-2-6-13(7-3-1)19-23-22-18-12-17(20-14-10-11-14)21-15-8-4-5-9-16(15)24(18)19/h1-9,14H,10-12H2,(H,20,21)
InChIKey
GCRUKSAVKKWEKQ-UHFFFAOYSA-N
Compound name
N-cyclopropyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.1484 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15568 180.9
[M+Na]+ 338.13762 190.4
[M-H]- 314.14112 188.3
[M+NH4]+ 333.18222 188.1
[M+K]+ 354.11156 185.3
[M+H-H2O]+ 298.14566 169.8
[M+HCOO]- 360.14660 198.4
[M+CH3COO]- 374.16225 189.6
[M+Na-2H]- 336.12307 185.2
[M]+ 315.14785 178.1
[M]- 315.14895 178.1
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.