CID 3718045

1-(4-bromophenoxy)-2-chloro-4-nitrobenzene

Structural Information

Molecular Formula
C12H7BrClNO3
SMILES
C1=CC(=CC=C1OC2=C(C=C(C=C2)[N+](=O)[O-])Cl)Br
InChI
InChI=1S/C12H7BrClNO3/c13-8-1-4-10(5-2-8)18-12-6-3-9(15(16)17)7-11(12)14/h1-7H
InChIKey
OJCPNNLSNDNXLX-UHFFFAOYSA-N
Compound name
1-(4-bromophenoxy)-2-chloro-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

326.92978 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.937056 162.3
[M+Na]+ 349.918998 174.1
[M-H]- 325.922504 171.6
[M+NH4]+ 344.963603 180.2
[M+K]+ 365.892938 157.9
[M+H-H2O]+ 309.927040 166.1
[M+HCOO]- 371.927981 181.3
[M+CH3COO]- 385.943631 196.3
[M+Na-2H]- 347.904446 170.1
[M]+ 326.92923142 183.4
[M]- 326.93032858 183.4
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