CID 14793754

4-(p-tolylethynyl)phenyl 4-propylcyclohexane-1-carboxylate

Structural Information

Molecular Formula
C25H28O2
SMILES
CCCC1CCC(CC1)C(=O)OC2=CC=C(C=C2)C#CC3=CC=C(C=C3)C
InChI
InChI=1S/C25H28O2/c1-3-4-20-11-15-23(16-12-20)25(26)27-24-17-13-22(14-18-24)10-9-21-7-5-19(2)6-8-21/h5-8,13-14,17-18,20,23H,3-4,11-12,15-16H2,1-2H3
InChIKey
YIPSUJIRZBIOQM-UHFFFAOYSA-N
Compound name
[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

360.20892 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.21620 192.9
[M+Na]+ 383.19814 199.9
[M-H]- 359.20164 198.3
[M+NH4]+ 378.24274 203.5
[M+K]+ 399.17208 190.5
[M+H-H2O]+ 343.20618 177.9
[M+HCOO]- 405.20712 204.9
[M+CH3COO]- 419.22277 220.2
[M+Na-2H]- 381.18359 190.2
[M]+ 360.20837 185.1
[M]- 360.20947 185.1
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