CID 165633594

4-(1,1-difluoro-3-hydroxypropyl)benzonitrile

Structural Information

Molecular Formula
C10H9F2NO
SMILES
C1=CC(=CC=C1C#N)C(CCO)(F)F
InChI
InChI=1S/C10H9F2NO/c11-10(12,5-6-14)9-3-1-8(7-13)2-4-9/h1-4,14H,5-6H2
InChIKey
RGDCPOORCQWLQW-UHFFFAOYSA-N
Compound name
4-(1,1-difluoro-3-hydroxypropyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.06522 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.07250 140.2
[M+Na]+ 220.05444 150.0
[M-H]- 196.05794 140.0
[M+NH4]+ 215.09904 157.1
[M+K]+ 236.02838 146.3
[M+H-H2O]+ 180.06248 127.0
[M+HCOO]- 242.06342 156.4
[M+CH3COO]- 256.07907 194.1
[M+Na-2H]- 218.03989 145.6
[M]+ 197.06467 132.7
[M]- 197.06577 132.7
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.