CID 10488798

4-bromo-n-isopropylaniline

Structural Information

Molecular Formula
C9H12BrN
SMILES
CC(C)NC1=CC=C(C=C1)Br
InChI
InChI=1S/C9H12BrN/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7,11H,1-2H3
InChIKey
GCAYZUSDLCJJAW-UHFFFAOYSA-N
Compound name
4-bromo-N-propan-2-ylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

213.0153 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.02258 139.5
[M+Na]+ 236.00452 149.8
[M-H]- 212.00802 145.8
[M+NH4]+ 231.04912 161.6
[M+K]+ 251.97846 138.9
[M+H-H2O]+ 196.01256 139.2
[M+HCOO]- 258.01350 161.4
[M+CH3COO]- 272.02915 188.3
[M+Na-2H]- 233.98997 146.8
[M]+ 213.01475 156.9
[M]- 213.01585 156.9
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