CID 54150238

(2-methylbut-3-yn-1-yl)benzene

Structural Information

Molecular Formula
C11H12
SMILES
CC(CC1=CC=CC=C1)C#C
InChI
InChI=1S/C11H12/c1-3-10(2)9-11-7-5-4-6-8-11/h1,4-8,10H,9H2,2H3
InChIKey
ZVNIEIWRJSQCOF-UHFFFAOYSA-N
Compound name
2-methylbut-3-ynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

144.0939 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.10118 132.9
[M+Na]+ 167.08312 142.3
[M-H]- 143.08662 134.9
[M+NH4]+ 162.12772 152.0
[M+K]+ 183.05706 138.0
[M+H-H2O]+ 127.09116 121.5
[M+HCOO]- 189.09210 150.2
[M+CH3COO]- 203.10775 185.4
[M+Na-2H]- 165.06857 138.0
[M]+ 144.09335 127.0
[M]- 144.09445 127.0
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