CID 688300

3-bromo-2,4,6-trimethylaniline

Structural Information

Molecular Formula
C9H12BrN
SMILES
CC1=CC(=C(C(=C1N)C)Br)C
InChI
InChI=1S/C9H12BrN/c1-5-4-6(2)9(11)7(3)8(5)10/h4H,11H2,1-3H3
InChIKey
MVLMPTBHZPYDBZ-UHFFFAOYSA-N
Compound name
3-bromo-2,4,6-trimethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

213.0153 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.022576 138.0
[M+Na]+ 236.004518 151.1
[M-H]- 212.008024 144.8
[M+NH4]+ 231.049123 160.7
[M+K]+ 251.978458 139.5
[M+H-H2O]+ 196.012560 138.2
[M+HCOO]- 258.013501 160.1
[M+CH3COO]- 272.029151 190.1
[M+Na-2H]- 233.989966 143.6
[M]+ 213.01475142 156.0
[M]- 213.01584858 156.0
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