CID 131654

Sc-51316

Structural Information

Molecular Formula

SMILES

CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CCCC

InChI

InChI=1S/C24H29N7O/c1-3-5-11-22-27-31(16-6-4-2)24(32)30(22)17-18-12-14-19(15-13-18)20-9-7-8-10-21(20)23-25-28-29-26-23/h7-10,12-15H,3-6,11,16-17H2,1-2H3,(H,25,26,28,29)

InChIKey

STODEQQYGGTXOS-UHFFFAOYSA-N

Compound name

2,5-dibutyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

Related CIDs

2D Structure

1
Annotation Hits: 9
References: 16
Patents: 431.24335 Da
Monoisotopic Mass: 4.5
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]+	432.25063	206.2
[M+Na]+	454.23257	215.5
[M-H]-	430.23607	210.1
[M+NH4]+	449.27717	209.2
[M+K]+	470.20651	205.8
[M+H-H2O]+	414.24061	192.5
[M+HCOO]-	476.24155	221.5
[M+CH3COO]-	490.25720	213.3
[M+Na-2H]-	452.21802	204.0
[M]+	431.24280	210.3
[M]-	431.24390	210.3

Literature stripe

Patent stripe