CID 11084178

4-(3-hydroxypropyl)benzonitrile

Structural Information

Molecular Formula
C10H11NO
SMILES
C1=CC(=CC=C1CCCO)C#N
InChI
InChI=1S/C10H11NO/c11-8-10-5-3-9(4-6-10)2-1-7-12/h3-6,12H,1-2,7H2
InChIKey
DLSYBKFKTWXZMU-UHFFFAOYSA-N
Compound name
4-(3-hydroxypropyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

161.08406 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.091336 134.9
[M+Na]+ 184.073278 144.6
[M-H]- 160.076784 137.1
[M+NH4]+ 179.117883 153.2
[M+K]+ 200.047218 141.0
[M+H-H2O]+ 144.081320 123.1
[M+HCOO]- 206.082261 154.5
[M+CH3COO]- 220.097911 188.8
[M+Na-2H]- 182.058726 141.0
[M]+ 161.08351142 130.1
[M]- 161.08460858 130.1
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