CID 6440993

2-butenoic acid, 1,3-dimethylbutyl ester

Structural Information

Molecular Formula
C10H18O2
SMILES
C/C=C/C(=O)OC(C)CC(C)C
InChI
InChI=1S/C10H18O2/c1-5-6-10(11)12-9(4)7-8(2)3/h5-6,8-9H,7H2,1-4H3/b6-5+
InChIKey
VCLJLOIXTASTGU-AATRIKPKSA-N
Compound name
4-methylpentan-2-yl (E)-but-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

554
Patents

170.13068 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.137956 141.0
[M+Na]+ 193.119898 146.8
[M-H]- 169.123404 141.1
[M+NH4]+ 188.164503 161.7
[M+K]+ 209.093838 146.7
[M+H-H2O]+ 153.127940 136.3
[M+HCOO]- 215.128881 161.6
[M+CH3COO]- 229.144531 182.6
[M+Na-2H]- 191.105346 142.4
[M]+ 170.13013142 143.3
[M]- 170.13122858 143.3
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