CID 13882

1008-15-7

Structural Information

Molecular Formula
C9H6ClNO
SMILES
C1=CC=C(C(=C1)C#N)C(=O)CCl
InChI
InChI=1S/C9H6ClNO/c10-5-9(12)8-4-2-1-3-7(8)6-11/h1-4H,5H2
InChIKey
QLWBWNBFUCQEJM-UHFFFAOYSA-N
Compound name
2-(2-chloroacetyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.0138 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.02108 136.3
[M+Na]+ 202.00302 147.7
[M-H]- 178.00652 139.8
[M+NH4]+ 197.04762 155.3
[M+K]+ 217.97696 142.9
[M+H-H2O]+ 162.01106 125.3
[M+HCOO]- 224.01200 152.7
[M+CH3COO]- 238.02765 191.9
[M+Na-2H]- 199.98847 141.7
[M]+ 179.01325 133.4
[M]- 179.01435 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