CID 22271937

81090-34-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
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

No literature data available for this compound.

Patent stripe

patents stripe