CID 499644

Nsc693148

Structural Information

Molecular Formula
C13H12O
SMILES
[CH]1[CH][CH][C]([CH]1)CCC(=O)[C]2[CH][CH][CH][CH]2
InChI
InChI=1S/C13H12O/c14-13(12-7-3-4-8-12)10-9-11-5-1-2-6-11/h1-8H,9-10H2
InChIKey
UBDOZJOZOKCUDQ-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.08882 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.09610 149.5
[M+Na]+ 207.07804 152.2
[M-H]- 183.08154 154.6
[M+NH4]+ 202.12264 171.6
[M+K]+ 223.05198 150.4
[M+H-H2O]+ 167.08608 143.3
[M+HCOO]- 229.08702 169.3
[M+CH3COO]- 243.10267 182.5
[M+Na-2H]- 205.06349 147.9
[M]+ 184.08827 144.0
[M]- 184.08937 144.0
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.