CID 12385716

3-bromo-n,n,4-trimethylaniline

Structural Information

Molecular Formula
C9H12BrN
SMILES
CC1=C(C=C(C=C1)N(C)C)Br
InChI
InChI=1S/C9H12BrN/c1-7-4-5-8(11(2)3)6-9(7)10/h4-6H,1-3H3
InChIKey
RNEQCYGENLFWKX-UHFFFAOYSA-N
Compound name
3-bromo-N,N,4-trimethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

213.0153 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.022576 137.8
[M+Na]+ 236.004518 149.4
[M-H]- 212.008024 145.8
[M+NH4]+ 231.049123 160.9
[M+K]+ 251.978458 139.5
[M+H-H2O]+ 196.012560 137.5
[M+HCOO]- 258.013501 161.1
[M+CH3COO]- 272.029151 191.9
[M+Na-2H]- 233.989966 145.1
[M]+ 213.01475142 157.3
[M]- 213.01584858 157.3
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