CID 589557

4-(2-hydroxypropan-2-yl)benzonitrile

Structural Information

Molecular Formula
C10H11NO
SMILES
CC(C)(C1=CC=C(C=C1)C#N)O
InChI
InChI=1S/C10H11NO/c1-10(2,12)9-5-3-8(7-11)4-6-9/h3-6,12H,1-2H3
InChIKey
FJDCEKDPEOIGEJ-UHFFFAOYSA-N
Compound name
4-(2-hydroxypropan-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

144
Patents

161.08406 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.09134 138.5
[M+Na]+ 184.07328 148.5
[M-H]- 160.07678 141.1
[M+NH4]+ 179.11788 157.0
[M+K]+ 200.04722 145.5
[M+H-H2O]+ 144.08132 127.3
[M+HCOO]- 206.08226 156.6
[M+CH3COO]- 220.09791 189.1
[M+Na-2H]- 182.05873 144.9
[M]+ 161.08351 133.2
[M]- 161.08461 133.2
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