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

54
Patents

202.99458 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.001856 136.1
[M+Na]+ 225.983798 148.4
[M-H]- 201.987304 138.6
[M+NH4]+ 221.028403 156.6
[M+K]+ 241.957738 139.1
[M+H-H2O]+ 185.991840 130.4
[M+HCOO]- 247.992781 153.5
[M+CH3COO]- 262.008431 195.9
[M+Na-2H]- 223.969246 141.7
[M]+ 202.99403142 148.3
[M]- 202.99512858 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