CID 10585478

3-bromo-4-[(dimethylamino)methyl]aniline

Structural Information

Molecular Formula
C9H13BrN2
SMILES
CN(C)CC1=C(C=C(C=C1)N)Br
InChI
InChI=1S/C9H13BrN2/c1-12(2)6-7-3-4-8(11)5-9(7)10/h3-5H,6,11H2,1-2H3
InChIKey
INGODICKVNXHMM-UHFFFAOYSA-N
Compound name
3-bromo-4-[(dimethylamino)methyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

228.02621 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.033486 143.0
[M+Na]+ 251.015428 153.6
[M-H]- 227.018934 150.2
[M+NH4]+ 246.060033 164.7
[M+K]+ 266.989368 142.9
[M+H-H2O]+ 211.023470 141.7
[M+HCOO]- 273.024411 166.5
[M+CH3COO]- 287.040061 195.8
[M+Na-2H]- 249.000876 149.2
[M]+ 228.02566142 160.7
[M]- 228.02675858 160.7
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