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

33
Patents

185.08406 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.09134 156.7
[M+Na]+ 208.07328 167.0
[M-H]- 184.07678 159.8
[M+NH4]+ 203.11788 169.8
[M+K]+ 224.04722 162.9
[M+H-H2O]+ 168.08132 142.5
[M+HCOO]- 230.08226 167.2
[M+CH3COO]- 244.09791 212.6
[M+Na-2H]- 206.05873 159.1
[M]+ 185.08351 149.4
[M]- 185.08461 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