CID 85841

2-bromo-2-cyano-n,n-dimethylacetamide

Structural Information

Molecular Formula
C5H7BrN2O
SMILES
CN(C)C(=O)C(C#N)Br
InChI
InChI=1S/C5H7BrN2O/c1-8(2)5(9)4(6)3-7/h4H,1-2H3
InChIKey
HLAJXHYCSPHGGI-UHFFFAOYSA-N
Compound name
2-bromo-2-cyano-N,N-dimethylacetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

135
Patents

189.97418 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.98146 129.2
[M+Na]+ 212.96340 140.9
[M-H]- 188.96690 132.6
[M+NH4]+ 208.00800 150.0
[M+K]+ 228.93734 132.7
[M+H-H2O]+ 172.97144 122.1
[M+HCOO]- 234.97238 149.4
[M+CH3COO]- 248.98803 197.6
[M+Na-2H]- 210.94885 134.7
[M]+ 189.97363 141.3
[M]- 189.97473 141.3
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

patents stripe