CID 2779072

33143-92-9

Structural Information

Molecular Formula
C12H11NO
SMILES
CC(C)(C#C)OC1=CC=C(C=C1)C#N
InChI
InChI=1S/C12H11NO/c1-4-12(2,3)14-11-7-5-10(9-13)6-8-11/h1,5-8H,2-3H3
InChIKey
BJBUSSBIFHSXBR-UHFFFAOYSA-N
Compound name
4-(2-methylbut-3-yn-2-yloxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

185.08406 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.091336 156.7
[M+Na]+ 208.073278 167.0
[M-H]- 184.076784 159.8
[M+NH4]+ 203.117883 169.8
[M+K]+ 224.047218 162.9
[M+H-H2O]+ 168.081320 142.5
[M+HCOO]- 230.082261 167.2
[M+CH3COO]- 244.097911 212.6
[M+Na-2H]- 206.058726 159.1
[M]+ 185.08351142 149.4
[M]- 185.08460858 149.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe