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

6
Patents

181.02943 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.03671 137.7
[M+Na]+ 204.01865 148.5
[M-H]- 180.02215 140.0
[M+NH4]+ 199.06325 156.1
[M+K]+ 219.99259 143.4
[M+H-H2O]+ 164.02669 127.0
[M+HCOO]- 226.02763 152.6
[M+CH3COO]- 240.04328 190.3
[M+Na-2H]- 202.00410 142.7
[M]+ 181.02888 133.8
[M]- 181.02998 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