CID 13877

Neopentylbenzene

Structural Information

Molecular Formula
C11H16
SMILES
CC(C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C11H16/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKey
CJGXJKVMUHXVHL-UHFFFAOYSA-N
Compound name
2,2-dimethylpropylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5960
Patents

148.1252 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.13248 132.7
[M+Na]+ 171.11442 139.9
[M-H]- 147.11792 136.4
[M+NH4]+ 166.15902 154.5
[M+K]+ 187.08836 138.1
[M+H-H2O]+ 131.12246 127.8
[M+HCOO]- 193.12340 155.2
[M+CH3COO]- 207.13905 177.3
[M+Na-2H]- 169.09987 140.7
[M]+ 148.12465 132.9
[M]- 148.12575 132.9
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