CID 557849

4chcaa4odcp

Structural Information

Molecular Formula
C23H30N2O3
SMILES
CCCCC1CCC(CC1)C(=O)OC2=C(C(=C(C=C2)OCCCC)C#N)C#N
InChI
InChI=1S/C23H30N2O3/c1-3-5-7-17-8-10-18(11-9-17)23(26)28-22-13-12-21(27-14-6-4-2)19(15-24)20(22)16-25/h12-13,17-18H,3-11,14H2,1-2H3
InChIKey
VYKAODSMVPMUAT-UHFFFAOYSA-N
Compound name
(4-butoxy-2,3-dicyanophenyl) 4-butylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

382.22565 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.23293 188.5
[M+Na]+ 405.21487 196.0
[M-H]- 381.21837 192.5
[M+NH4]+ 400.25947 196.4
[M+K]+ 421.18881 189.8
[M+H-H2O]+ 365.22291 172.2
[M+HCOO]- 427.22385 197.0
[M+CH3COO]- 441.23950 240.5
[M+Na-2H]- 403.20032 185.2
[M]+ 382.22510 181.7
[M]- 382.22620 181.7
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