CID 6430804

Pentyl 2-methylisocrotonate

Structural Information

Molecular Formula
C10H18O2
SMILES
CCCCCOC(=O)/C(=C\C)/C
InChI
InChI=1S/C10H18O2/c1-4-6-7-8-12-10(11)9(3)5-2/h5H,4,6-8H2,1-3H3/b9-5-
InChIKey
XJWDRSSGOHXOLQ-UITAMQMPSA-N
Compound name
pentyl (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

12
Patents

170.13068 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.13796 141.1
[M+Na]+ 193.11990 147.1
[M-H]- 169.12340 141.1
[M+NH4]+ 188.16450 161.8
[M+K]+ 209.09384 146.5
[M+H-H2O]+ 153.12794 136.3
[M+HCOO]- 215.12888 162.6
[M+CH3COO]- 229.14453 181.7
[M+Na-2H]- 191.10535 143.7
[M]+ 170.13013 144.0
[M]- 170.13123 144.0
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