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

1
Patents

179.0138 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.021076 136.3
[M+Na]+ 202.003018 147.7
[M-H]- 178.006524 139.8
[M+NH4]+ 197.047623 155.3
[M+K]+ 217.976958 142.9
[M+H-H2O]+ 162.011060 125.3
[M+HCOO]- 224.012001 152.7
[M+CH3COO]- 238.027651 191.9
[M+Na-2H]- 199.988466 141.7
[M]+ 179.01325142 133.4
[M]- 179.01434858 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