CID 163311938

Ifikmcbutczkfi-uhfffaoysa-n

Structural Information

Molecular Formula

C₁₇H₁₈N₈O

SMILES

C1CC1C2=NN3CCN(CCC3=N2)C(=O)C4=CC=CC=C4C5=NNN=N5

InChI

InChI=1S/C17H18N8O/c26-17(13-4-2-1-3-12(13)16-19-22-23-20-16)24-8-7-14-18-15(11-5-6-11)21-25(14)10-9-24/h1-4,11H,5-10H2,(H,19,20,22,23)

InChIKey

IFIKMCBUTCZKFI-UHFFFAOYSA-N

Compound name

(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-[2-(2H-tetrazol-5-yl)phenyl]methanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 350.16037 Da
Monoisotopic Mass: 1.0
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]+	351.167646	195.6
[M+Na]+	373.149588	205.8
[M-H]-	349.153094	200.0
[M+NH4]+	368.194193	196.7
[M+K]+	389.123528	199.6
[M+H-H2O]+	333.157630	180.8
[M+HCOO]-	395.158571	207.7
[M+CH3COO]-	409.174221	201.9
[M+Na-2H]-	371.135036	193.9
[M]+	350.15982142	193.0
[M]-	350.16091858	193.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.