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

31
Patents

213.0153 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.02258 137.8
[M+Na]+ 236.00452 149.4
[M-H]- 212.00802 145.8
[M+NH4]+ 231.04912 160.9
[M+K]+ 251.97846 139.5
[M+H-H2O]+ 196.01256 137.5
[M+HCOO]- 258.01350 161.1
[M+CH3COO]- 272.02915 191.9
[M+Na-2H]- 233.98997 145.1
[M]+ 213.01475 157.3
[M]- 213.01585 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