CID 90099

Isopentyl p-tolyl ether

Structural Information

Molecular Formula
C12H18O
SMILES
CC1=CC=C(C=C1)OCCC(C)C
InChI
InChI=1S/C12H18O/c1-10(2)8-9-13-12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3
InChIKey
BGMZYLDJORRZMQ-UHFFFAOYSA-N
Compound name
1-methyl-4-(3-methylbutoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

178.13577 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 140.6
[M+Na]+ 201.12499 147.5
[M-H]- 177.12849 144.2
[M+NH4]+ 196.16959 161.1
[M+K]+ 217.09893 145.9
[M+H-H2O]+ 161.13303 134.8
[M+HCOO]- 223.13397 163.5
[M+CH3COO]- 237.14962 184.5
[M+Na-2H]- 199.11044 145.4
[M]+ 178.13522 142.9
[M]- 178.13632 142.9
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