CID 578423

2153-28-8

Structural Information

Molecular Formula
C14H24O2
SMILES
CCCC(=O)OC(C)(C)C1CCC(=CC1)C
InChI
InChI=1S/C14H24O2/c1-5-6-13(15)16-14(3,4)12-9-7-11(2)8-10-12/h7,12H,5-6,8-10H2,1-4H3
InChIKey
LWKWNIYBQLKBMQ-UHFFFAOYSA-N
Compound name
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

287
Patents

224.17763 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.184906 154.6
[M+Na]+ 247.166848 159.4
[M-H]- 223.170354 157.4
[M+NH4]+ 242.211453 173.1
[M+K]+ 263.140788 158.1
[M+H-H2O]+ 207.174890 149.1
[M+HCOO]- 269.175831 172.8
[M+CH3COO]- 283.191481 192.0
[M+Na-2H]- 245.152296 157.1
[M]+ 224.17708142 155.0
[M]- 224.17817858 155.0
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