CID 12092601

3-(4-chlorophenyl)-3-hydroxy-2-methylpropanenitrile

Structural Information

Molecular Formula
C10H10ClNO
SMILES
CC(C#N)C(C1=CC=C(C=C1)Cl)O
InChI
InChI=1S/C10H10ClNO/c1-7(6-12)10(13)8-2-4-9(11)5-3-8/h2-5,7,10,13H,1H3
InChIKey
SCKJAJFJJUEPSL-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-3-hydroxy-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

195.04509 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.05237 142.5
[M+Na]+ 218.03431 152.7
[M-H]- 194.03781 144.8
[M+NH4]+ 213.07891 160.4
[M+K]+ 234.00825 147.9
[M+H-H2O]+ 178.04235 131.7
[M+HCOO]- 240.04329 156.3
[M+CH3COO]- 254.05894 193.8
[M+Na-2H]- 216.01976 145.9
[M]+ 195.04454 138.4
[M]- 195.04564 138.4
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

No patent data available for this compound.