CID 84049009

1669415-69-3

Structural Information

Molecular Formula
C5H4BrN3
SMILES
CN1C=NC(=C1Br)C#N
InChI
InChI=1S/C5H4BrN3/c1-9-3-8-4(2-7)5(9)6/h3H,1H3
InChIKey
HROWRHSFQVRYEF-UHFFFAOYSA-N
Compound name
5-bromo-1-methylimidazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

184.95886 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.966136 122.2
[M+Na]+ 207.948078 137.4
[M-H]- 183.951584 124.7
[M+NH4]+ 202.992683 142.6
[M+K]+ 223.922018 127.3
[M+H-H2O]+ 167.956120 114.5
[M+HCOO]- 229.957061 142.4
[M+CH3COO]- 243.972711 191.2
[M+Na-2H]- 205.933526 129.7
[M]+ 184.95831142 134.7
[M]- 184.95940858 134.7
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