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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.11281 169.0
[M+Na]+ 277.09475 176.4
[M-H]- 253.09825 171.5
[M+NH4]+ 272.13935 183.4
[M+K]+ 293.06869 167.7
[M+H-H2O]+ 237.10279 160.1
[M+HCOO]- 299.10373 187.5
[M+CH3COO]- 313.11938 201.1
[M+Na-2H]- 275.08020 170.4
[M]+ 254.10498 161.5
[M]- 254.10608 161.5
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.