CID 131625978

2-(3-bromo-2,5-dichlorophenyl)acetonitrile

Structural Information

Molecular Formula
C8H4BrCl2N
SMILES
C1=C(C=C(C(=C1CC#N)Cl)Br)Cl
InChI
InChI=1S/C8H4BrCl2N/c9-7-4-6(10)3-5(1-2-12)8(7)11/h3-4H,1H2
InChIKey
UTGUQXGVHVYANC-UHFFFAOYSA-N
Compound name
2-(3-bromo-2,5-dichlorophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

262.8904 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.89768 139.3
[M+Na]+ 285.87962 156.6
[M-H]- 261.88312 144.2
[M+NH4]+ 280.92422 159.6
[M+K]+ 301.85356 141.6
[M+H-H2O]+ 245.88766 135.1
[M+HCOO]- 307.88860 152.2
[M+CH3COO]- 321.90425 202.2
[M+Na-2H]- 283.86507 145.8
[M]+ 262.88985 154.1
[M]- 262.89095 154.1
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