CID 15328

1-butyl-4-methylbenzene

Structural Information

Molecular Formula
C11H16
SMILES
CCCCC1=CC=C(C=C1)C
InChI
InChI=1S/C11H16/c1-3-4-5-11-8-6-10(2)7-9-11/h6-9H,3-5H2,1-2H3
InChIKey
SBBKUBSYOVDBBC-UHFFFAOYSA-N
Compound name
1-butyl-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3495
Patents

148.1252 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.132476 132.0
[M+Na]+ 171.114418 139.6
[M-H]- 147.117924 135.7
[M+NH4]+ 166.159023 153.8
[M+K]+ 187.088358 137.4
[M+H-H2O]+ 131.122460 126.6
[M+HCOO]- 193.123401 156.0
[M+CH3COO]- 207.139051 178.7
[M+Na-2H]- 169.099866 138.7
[M]+ 148.12465142 133.1
[M]- 148.12574858 133.1
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