CID 14527

(1-ethylpropyl)benzene

Structural Information

Molecular Formula
C11H16
SMILES
CCC(CC)C1=CC=CC=C1
InChI
InChI=1S/C11H16/c1-3-10(4-2)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
InChIKey
PBWHJRFXUPLZDS-UHFFFAOYSA-N
Compound name
pentan-3-ylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3873
Patents

148.1252 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.13248 133.2
[M+Na]+ 171.11442 139.5
[M-H]- 147.11792 136.5
[M+NH4]+ 166.15902 154.6
[M+K]+ 187.08836 137.7
[M+H-H2O]+ 131.12246 127.6
[M+HCOO]- 193.12340 156.1
[M+CH3COO]- 207.13905 178.4
[M+Na-2H]- 169.09987 139.2
[M]+ 148.12465 133.2
[M]- 148.12575 133.2
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