CID 44614262

Aurantoic acid

Structural Information

Molecular Formula
C12H13ClO2
SMILES
C/C(=C/C=C/C=C/C=C/C=C/C(=O)O)/Cl
InChI
InChI=1S/C12H13ClO2/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h2-10H,1H3,(H,14,15)/b3-2+,6-4+,7-5+,10-8+,11-9-
InChIKey
XUUUHVRPNJADCG-HKNGRZMZSA-N
Compound name
(2E,4E,6E,8E,10Z)-11-chlorododeca-2,4,6,8,10-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

224.06041 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.06769 150.9
[M+Na]+ 247.04963 157.8
[M-H]- 223.05313 149.2
[M+NH4]+ 242.09423 169.4
[M+K]+ 263.02357 151.1
[M+H-H2O]+ 207.05767 147.2
[M+HCOO]- 269.05861 166.6
[M+CH3COO]- 283.07426 183.3
[M+Na-2H]- 245.03508 151.6
[M]+ 224.05986 151.4
[M]- 224.06096 151.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.