CID 22327506

170737-93-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

181.02943 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.03671 134.6
[M+Na]+ 204.01865 146.9
[M-H]- 180.02215 138.4
[M+NH4]+ 199.06325 154.0
[M+K]+ 219.99259 142.4
[M+H-H2O]+ 164.02669 123.8
[M+HCOO]- 226.02763 151.8
[M+CH3COO]- 240.04328 193.0
[M+Na-2H]- 202.00410 140.8
[M]+ 181.02888 133.4
[M]- 181.02998 133.4
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

patents stripe