CID 318839

1-(1h-1,2,3,4-tetrazol-5-yl)isoquinoline

Structural Information

Molecular Formula

C₁₀H₇N₅

SMILES

C1=CC=C2C(=C1)C=CN=C2C3=NNN=N3

InChI

InChI=1S/C10H7N5/c1-2-4-8-7(3-1)5-6-11-9(8)10-12-14-15-13-10/h1-6H,(H,12,13,14,15)

InChIKey

VZPRORJCFJCESW-UHFFFAOYSA-N

Compound name

1-(2H-tetrazol-5-yl)isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 22
Patents: 197.07014 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	198.077416	140.7
[M+Na]+	220.059358	152.2
[M-H]-	196.062864	141.1
[M+NH4]+	215.103963	155.1
[M+K]+	236.033298	146.3
[M+H-H2O]+	180.067400	130.7
[M+HCOO]-	242.068341	160.1
[M+CH3COO]-	256.083991	152.9
[M+Na-2H]-	218.044806	150.8
[M]+	197.06959142	140.5
[M]-	197.07068858	140.5

Literature stripe

literature stripe

Patent stripe

patents stripe