CID 164576917

Isopropyl (e)-7-methyl-4-octenoate

Structural Information

Molecular Formula
C12H22O2
SMILES
CC(C)C/C=C/CCC(=O)OC(C)C
InChI
InChI=1S/C12H22O2/c1-10(2)8-6-5-7-9-12(13)14-11(3)4/h5-6,10-11H,7-9H2,1-4H3/b6-5+
InChIKey
ZBHJLDJEYOQORO-AATRIKPKSA-N
Compound name
propan-2-yl (E)-7-methyloct-4-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

198.16199 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 150.5
[M+Na]+ 221.15121 155.4
[M-H]- 197.15471 150.2
[M+NH4]+ 216.19581 170.0
[M+K]+ 237.12515 154.8
[M+H-H2O]+ 181.15925 145.4
[M+HCOO]- 243.16019 170.4
[M+CH3COO]- 257.17584 188.6
[M+Na-2H]- 219.13666 150.7
[M]+ 198.16144 153.5
[M]- 198.16254 153.5
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