CID 3060514

Brn 4678022

Structural Information

Molecular Formula
C11H11N3
SMILES
C1CC2=NN=C(N2C1)C3=CC=CC=C3
InChI
InChI=1S/C11H11N3/c1-2-5-9(6-3-1)11-13-12-10-7-4-8-14(10)11/h1-3,5-6H,4,7-8H2
InChIKey
KXOTZBRROFDUAW-UHFFFAOYSA-N
Compound name
3-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.09529 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.10257 138.9
[M+Na]+ 208.08451 148.0
[M-H]- 184.08801 142.8
[M+NH4]+ 203.12911 159.0
[M+K]+ 224.05845 144.7
[M+H-H2O]+ 168.09255 130.2
[M+HCOO]- 230.09349 160.4
[M+CH3COO]- 244.10914 152.1
[M+Na-2H]- 206.06996 143.9
[M]+ 185.09474 137.9
[M]- 185.09584 137.9
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.