CID 15356128

2e,7-octadienoic acid

Structural Information

Molecular Formula
C8H12O2
SMILES
C=CCCC/C=C/C(=O)O
InChI
InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2,6-7H,1,3-5H2,(H,9,10)/b7-6+
InChIKey
NZEBVMIRSIBPJJ-VOTSOKGWSA-N
Compound name
(2E)-octa-2,7-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

140.08372 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 130.7
[M+Na]+ 163.07294 137.4
[M-H]- 139.07644 129.4
[M+NH4]+ 158.11754 151.6
[M+K]+ 179.04688 135.3
[M+H-H2O]+ 123.08098 126.3
[M+HCOO]- 185.08192 152.4
[M+CH3COO]- 199.09757 171.9
[M+Na-2H]- 161.05839 135.0
[M]+ 140.08317 130.9
[M]- 140.08427 130.9
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

patents stripe