CID 521337

2-bromo-4-isopropylaniline

Structural Information

Molecular Formula
C9H12BrN
SMILES
CC(C)C1=CC(=C(C=C1)N)Br
InChI
InChI=1S/C9H12BrN/c1-6(2)7-3-4-9(11)8(10)5-7/h3-6H,11H2,1-2H3
InChIKey
WEMDUNBELVTSRP-UHFFFAOYSA-N
Compound name
2-bromo-4-propan-2-ylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

450
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 139.9
[M+Na]+ 236.00452 151.1
[M-H]- 212.00802 146.0
[M+NH4]+ 231.04912 162.0
[M+K]+ 251.97846 139.8
[M+H-H2O]+ 196.01256 139.8
[M+HCOO]- 258.01350 161.2
[M+CH3COO]- 272.02915 188.7
[M+Na-2H]- 233.98997 145.5
[M]+ 213.01475 156.7
[M]- 213.01585 156.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe