CID 28602543

4-(2-bromo-4-methylphenoxy)-3-chloroaniline

Structural Information

Molecular Formula
C13H11BrClNO
SMILES
CC1=CC(=C(C=C1)OC2=C(C=C(C=C2)N)Cl)Br
InChI
InChI=1S/C13H11BrClNO/c1-8-2-4-12(10(14)6-8)17-13-5-3-9(16)7-11(13)15/h2-7H,16H2,1H3
InChIKey
SZSONLWWCHIHJC-UHFFFAOYSA-N
Compound name
4-(2-bromo-4-methylphenoxy)-3-chloroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.97125 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.97853 159.5
[M+Na]+ 333.96047 172.9
[M-H]- 309.96397 168.7
[M+NH4]+ 329.00507 178.8
[M+K]+ 349.93441 159.0
[M+H-H2O]+ 293.96851 159.1
[M+HCOO]- 355.96945 177.6
[M+CH3COO]- 369.98510 202.7
[M+Na-2H]- 331.94592 164.8
[M]+ 310.97070 180.0
[M]- 310.97180 180.0
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

No patent data available for this compound.