CID 88894

3-chloro-4-methylbenzonitrile

Structural Information

Molecular Formula
C8H6ClN
SMILES
CC1=C(C=C(C=C1)C#N)Cl
InChI
InChI=1S/C8H6ClN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
InChIKey
INEMHABDFCKBID-UHFFFAOYSA-N
Compound name
3-chloro-4-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

741
Patents

151.01888 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.02616 126.2
[M+Na]+ 174.00810 140.8
[M+NH4]+ 169.05270 132.8
[M+K]+ 189.98204 130.3
[M-H]- 150.01160 122.2
[M+Na-2H]- 171.99355 132.2
[M]+ 151.01833 126.8
[M]- 151.01943 126.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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