CID 373279

Nsc649431

Structural Information

Molecular Formula

C₁₅H₁₄N₂O₂

SMILES

CC(=O)CCC#CC1=CC=CC=C1C(=O)C(=[N+]=[N-])C

InChI

InChI=1S/C15H14N2O2/c1-11(18)7-3-4-8-13-9-5-6-10-14(13)15(19)12(2)17-16/h5-6,9-10H,3,7H2,1-2H3

InChIKey

QSVSHJNUAUKTJW-UHFFFAOYSA-N

Compound name

6-[2-(2-diazopropanoyl)phenyl]hex-5-yn-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.10553 Da
Monoisotopic Mass: 1.9
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]+	255.112806	169.0
[M+Na]+	277.094748	176.4
[M-H]-	253.098254	171.5
[M+NH4]+	272.139353	183.4
[M+K]+	293.068688	167.7
[M+H-H2O]+	237.102790	160.1
[M+HCOO]-	299.103731	187.5
[M+CH3COO]-	313.119381	201.1
[M+Na-2H]-	275.080196	170.4
[M]+	254.10498142	161.5
[M]-	254.10607858	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.