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

literature stripe

Patent stripe

patents stripe