CID 2739609

1-(4-bromophenyl)-2,5-dimethyl-1h-pyrrole

Structural Information

Molecular Formula
C12H12BrN
SMILES
CC1=CC=C(N1C2=CC=C(C=C2)Br)C
InChI
InChI=1S/C12H12BrN/c1-9-3-4-10(2)14(9)12-7-5-11(13)6-8-12/h3-8H,1-2H3
InChIKey
OURHFEVMTCZQLA-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-2,5-dimethylpyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

83
Patents

249.0153 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.022576 148.1
[M+Na]+ 272.004518 161.6
[M-H]- 248.008024 157.0
[M+NH4]+ 267.049123 170.2
[M+K]+ 287.978458 150.0
[M+H-H2O]+ 232.012560 147.9
[M+HCOO]- 294.013501 170.3
[M+CH3COO]- 308.029151 191.9
[M+Na-2H]- 269.989966 153.7
[M]+ 249.01475142 167.7
[M]- 249.01584858 167.7
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