CID 5362843

Methyl 4-methyl-2-pentenoate

Structural Information

Molecular Formula
C7H12O2
SMILES
CC(C)/C=C/C(=O)OC
InChI
InChI=1S/C7H12O2/c1-6(2)4-5-7(8)9-3/h4-6H,1-3H3/b5-4+
InChIKey
YVOAQDZUARKSRL-SNAWJCMRSA-N
Compound name
methyl (E)-4-methylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

182
Patents

128.08372 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.090996 126.9
[M+Na]+ 151.072938 134.1
[M-H]- 127.076444 127.4
[M+NH4]+ 146.117543 149.3
[M+K]+ 167.046878 134.4
[M+H-H2O]+ 111.080980 122.7
[M+HCOO]- 173.081921 149.4
[M+CH3COO]- 187.097571 172.7
[M+Na-2H]- 149.058386 131.2
[M]+ 128.08317142 128.7
[M]- 128.08426858 128.7
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