CID 6083612

72770-11-7

Structural Information

Molecular Formula
C15H20O2
SMILES
CCCCCC1=CC=C(C=C1)/C(=C/C(=O)O)/C
InChI
InChI=1S/C15H20O2/c1-3-4-5-6-13-7-9-14(10-8-13)12(2)11-15(16)17/h7-11H,3-6H2,1-2H3,(H,16,17)/b12-11+
InChIKey
CRVLBCGJELEIKF-VAWYXSNFSA-N
Compound name
(E)-3-(4-pentylphenyl)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

232.14633 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.153606 156.1
[M+Na]+ 255.135548 161.6
[M-H]- 231.139054 157.8
[M+NH4]+ 250.180153 173.4
[M+K]+ 271.109488 158.1
[M+H-H2O]+ 215.143590 150.0
[M+HCOO]- 277.144531 176.0
[M+CH3COO]- 291.160181 191.3
[M+Na-2H]- 253.120996 157.4
[M]+ 232.14578142 156.8
[M]- 232.14687858 156.8
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

patents stripe