CID 54593211

3-(2-hydroxypropoxy)benzonitrile

Structural Information

Molecular Formula
C10H11NO2
SMILES
CC(COC1=CC=CC(=C1)C#N)O
InChI
InChI=1S/C10H11NO2/c1-8(12)7-13-10-4-2-3-9(5-10)6-11/h2-5,8,12H,7H2,1H3
InChIKey
LNSDAKDPLKABPL-UHFFFAOYSA-N
Compound name
3-(2-hydroxypropoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.07898 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.08626 138.6
[M+Na]+ 200.06820 148.0
[M-H]- 176.07170 140.8
[M+NH4]+ 195.11280 156.2
[M+K]+ 216.04214 145.3
[M+H-H2O]+ 160.07624 126.6
[M+HCOO]- 222.07718 157.5
[M+CH3COO]- 236.09283 191.4
[M+Na-2H]- 198.05365 143.5
[M]+ 177.07843 134.5
[M]- 177.07953 134.5
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

No patent data available for this compound.