CID 11975498

3-(2-chlorophenyl)-3-hydroxypropanenitrile

Structural Information

Molecular Formula
C9H8ClNO
SMILES
C1=CC=C(C(=C1)C(CC#N)O)Cl
InChI
InChI=1S/C9H8ClNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4,9,12H,5H2
InChIKey
WGEQAWBTLBNXNK-UHFFFAOYSA-N
Compound name
3-(2-chlorophenyl)-3-hydroxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

181.02943 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.036706 137.7
[M+Na]+ 204.018648 148.5
[M-H]- 180.022154 140.0
[M+NH4]+ 199.063253 156.1
[M+K]+ 219.992588 143.4
[M+H-H2O]+ 164.026690 127.0
[M+HCOO]- 226.027631 152.6
[M+CH3COO]- 240.043281 190.3
[M+Na-2H]- 202.004096 142.7
[M]+ 181.02888142 133.8
[M]- 181.02997858 133.8
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