CID 118210

2-methylbutyl formate

Structural Information

Molecular Formula
C6H12O2
SMILES
CCC(C)COC=O
InChI
InChI=1S/C6H12O2/c1-3-6(2)4-8-5-7/h5-6H,3-4H2,1-2H3
InChIKey
DWORILFBIRYUDC-UHFFFAOYSA-N
Compound name
2-methylbutyl formate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1406
Patents

116.08373 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.09101 123.4
[M+Na]+ 139.07295 130.8
[M-H]- 115.07645 123.9
[M+NH4]+ 134.11755 146.2
[M+K]+ 155.04689 131.4
[M+H-H2O]+ 99.080990 119.1
[M+HCOO]- 161.08193 147.0
[M+CH3COO]- 175.09758 171.1
[M+Na-2H]- 137.05840 129.4
[M]+ 116.08318 126.3
[M]- 116.08428 126.3
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