CID 16205756

Dimethylbenzyl carbinyl crotonate

Structural Information

Molecular Formula
C14H18O2
SMILES
C/C=C/C(=O)OC(C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C14H18O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h4-10H,11H2,1-3H3/b8-4+
InChIKey
OKLPIYCKVVLHCP-XBXARRHUSA-N
Compound name
(2-methyl-1-phenylpropan-2-yl) (E)-but-2-enoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

24
Patents

218.13068 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.137956 151.2
[M+Na]+ 241.119898 157.4
[M-H]- 217.123404 154.4
[M+NH4]+ 236.164503 169.8
[M+K]+ 257.093838 155.1
[M+H-H2O]+ 201.127940 145.4
[M+HCOO]- 263.128881 172.5
[M+CH3COO]- 277.144531 188.5
[M+Na-2H]- 239.105346 156.3
[M]+ 218.13013142 153.2
[M]- 218.13122858 153.2
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