CID 11586483

2-bromo-4,4-dimethyl-3-oxopentanenitrile

Structural Information

Molecular Formula
C7H10BrNO
SMILES
CC(C)(C)C(=O)C(C#N)Br
InChI
InChI=1S/C7H10BrNO/c1-7(2,3)6(10)5(8)4-9/h5H,1-3H3
InChIKey
JCPSORMNCXDSGA-UHFFFAOYSA-N
Compound name
2-bromo-4,4-dimethyl-3-oxopentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

202.99458 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.00186 136.1
[M+Na]+ 225.98380 148.4
[M-H]- 201.98730 138.6
[M+NH4]+ 221.02840 156.6
[M+K]+ 241.95774 139.1
[M+H-H2O]+ 185.99184 130.4
[M+HCOO]- 247.99278 153.5
[M+CH3COO]- 262.00843 195.9
[M+Na-2H]- 223.96925 141.7
[M]+ 202.99403 148.3
[M]- 202.99513 148.3
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