CID 1502001

2-(3-chloro-4-methoxyphenyl)acetonitrile

Structural Information

Molecular Formula
C9H8ClNO
SMILES
COC1=C(C=C(C=C1)CC#N)Cl
InChI
InChI=1S/C9H8ClNO/c1-12-9-3-2-7(4-5-11)6-8(9)10/h2-3,6H,4H2,1H3
InChIKey
CDNWEVUZHGBTIV-UHFFFAOYSA-N
Compound name
2-(3-chloro-4-methoxyphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

194
Patents

181.02943 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.03671 133.0
[M+Na]+ 204.01865 147.0
[M+NH4]+ 199.06325 139.0
[M+K]+ 219.99259 136.7
[M-H]- 180.02215 128.5
[M+Na-2H]- 202.00410 138.3
[M]+ 181.02888 133.3
[M]- 181.02998 133.3
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