CID 12012287

5-(chloromethyl)-2-methylbenzonitrile

Structural Information

Molecular Formula
C9H8ClN
SMILES
CC1=C(C=C(C=C1)CCl)C#N
InChI
InChI=1S/C9H8ClN/c1-7-2-3-8(5-10)4-9(7)6-11/h2-4H,5H2,1H3
InChIKey
JNWIAEOOGOGDSU-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-2-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.03453 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.04181 132.3
[M+Na]+ 188.02375 144.7
[M-H]- 164.02725 136.2
[M+NH4]+ 183.06835 152.4
[M+K]+ 203.99769 139.6
[M+H-H2O]+ 148.03179 121.8
[M+HCOO]- 210.03273 149.3
[M+CH3COO]- 224.04838 191.2
[M+Na-2H]- 186.00920 138.5
[M]+ 165.03398 129.8
[M]- 165.03508 129.8
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

No patent data available for this compound.