CID 98361

4481-30-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

694
Patents

148.1252 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.13248 133.3
[M+Na]+ 171.11442 139.3
[M-H]- 147.11792 136.7
[M+NH4]+ 166.15902 154.6
[M+K]+ 187.08836 138.0
[M+H-H2O]+ 131.12246 127.8
[M+HCOO]- 193.12340 155.2
[M+CH3COO]- 207.13905 179.3
[M+Na-2H]- 169.09987 138.1
[M]+ 148.12465 132.7
[M]- 148.12575 132.7
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