CID 11344910

2-(chloromethyl)-4-cyanobenzoyl chloride

Structural Information

Molecular Formula
C9H5Cl2NO
SMILES
C1=CC(=C(C=C1C#N)CCl)C(=O)Cl
InChI
InChI=1S/C9H5Cl2NO/c10-4-7-3-6(5-12)1-2-8(7)9(11)13/h1-3H,4H2
InChIKey
YCVPVOVXBNWPLO-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-4-cyanobenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

212.97482 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.982096 141.3
[M+Na]+ 235.964038 154.0
[M-H]- 211.967544 144.6
[M+NH4]+ 231.008643 159.7
[M+K]+ 251.937978 147.8
[M+H-H2O]+ 195.972080 131.5
[M+HCOO]- 257.973021 153.2
[M+CH3COO]- 271.988671 197.1
[M+Na-2H]- 233.949486 145.5
[M]+ 212.97427142 139.8
[M]- 212.97536858 139.8
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