CID 522126

3-(chloromethyl)benzonitrile

Structural Information

Molecular Formula
C8H6ClN
SMILES
C1=CC(=CC(=C1)C#N)CCl
InChI
InChI=1S/C8H6ClN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2
InChIKey
WRXVOTDGLNPNND-UHFFFAOYSA-N
Compound name
3-(chloromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

398
Patents

151.01888 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.02616 127.6
[M+Na]+ 174.00810 141.8
[M+NH4]+ 169.05270 134.2
[M+K]+ 189.98204 131.0
[M-H]- 150.01160 123.5
[M+Na-2H]- 171.99355 133.7
[M]+ 151.01833 128.0
[M]- 151.01943 128.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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