CID 118478

Benzene, 1-methyl-4-(pentyloxy)-

Structural Information

Molecular Formula
C12H18O
SMILES
CCCCCOC1=CC=C(C=C1)C
InChI
InChI=1S/C12H18O/c1-3-4-5-10-13-12-8-6-11(2)7-9-12/h6-9H,3-5,10H2,1-2H3
InChIKey
QWSTVRJDZCXFKN-UHFFFAOYSA-N
Compound name
1-methyl-4-pentoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

307
Patents

178.13577 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 140.3
[M+Na]+ 201.12499 147.4
[M-H]- 177.12849 143.8
[M+NH4]+ 196.16959 160.9
[M+K]+ 217.09893 145.4
[M+H-H2O]+ 161.13303 134.4
[M+HCOO]- 223.13397 164.2
[M+CH3COO]- 237.14962 183.6
[M+Na-2H]- 199.11044 146.4
[M]+ 178.13522 143.2
[M]- 178.13632 143.2
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