CID 89741772

1-(4-bromo-1h-pyrrol-2-yl)ethanone

Structural Information

Molecular Formula
C6H6BrNO
SMILES
CC(=O)C1=CC(=CN1)Br
InChI
InChI=1S/C6H6BrNO/c1-4(9)6-2-5(7)3-8-6/h2-3,8H,1H3
InChIKey
KVEMOSATIHPLAM-UHFFFAOYSA-N
Compound name
1-(4-bromo-1H-pyrrol-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

128
Patents

186.96329 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.97057 131.7
[M+Na]+ 209.95251 144.1
[M-H]- 185.95601 135.9
[M+NH4]+ 204.99711 154.9
[M+K]+ 225.92645 133.5
[M+H-H2O]+ 169.96055 132.1
[M+HCOO]- 231.96149 152.2
[M+CH3COO]- 245.97714 176.4
[M+Na-2H]- 207.93796 137.8
[M]+ 186.96274 148.9
[M]- 186.96384 148.9
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