CID 131491602

2-(3-bromo-5-chloro-4-methylphenyl)acetonitrile

Structural Information

Molecular Formula
C9H7BrClN
SMILES
CC1=C(C=C(C=C1Br)CC#N)Cl
InChI
InChI=1S/C9H7BrClN/c1-6-8(10)4-7(2-3-12)5-9(6)11/h4-5H,2H2,1H3
InChIKey
PJEGUJCNLXYPHO-UHFFFAOYSA-N
Compound name
2-(3-bromo-5-chloro-4-methylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.94504 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.95232 138.1
[M+Na]+ 265.93426 154.3
[M-H]- 241.93776 143.3
[M+NH4]+ 260.97886 158.6
[M+K]+ 281.90820 140.6
[M+H-H2O]+ 225.94230 132.9
[M+HCOO]- 287.94324 155.0
[M+CH3COO]- 301.95889 200.9
[M+Na-2H]- 263.91971 144.7
[M]+ 242.94449 152.5
[M]- 242.94559 152.5
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

No patent data available for this compound.