CID 11642685

Ns5806

Structural Information

Molecular Formula
C16H8Br2F6N6O
SMILES
C1=C(C=C(C=C1C(F)(F)F)NC(=O)NC2=C(C=C(C=C2Br)Br)C3=NNN=N3)C(F)(F)F
InChI
InChI=1S/C16H8Br2F6N6O/c17-8-4-10(13-27-29-30-28-13)12(11(18)5-8)26-14(31)25-9-2-6(15(19,20)21)1-7(3-9)16(22,23)24/h1-5H,(H2,25,26,31)(H,27,28,29,30)
InChIKey
UZWJWROOLOOCPQ-UHFFFAOYSA-N
Compound name
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

12
Patents

571.9031 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.91038 203.9
[M+Na]+ 594.89232 213.9
[M-H]- 570.89582 205.5
[M+NH4]+ 589.93692 210.3
[M+K]+ 610.86626 195.4
[M+H-H2O]+ 554.90036 205.0
[M+HCOO]- 616.90130 209.6
[M+CH3COO]- 630.91695 239.8
[M+Na-2H]- 592.87777 205.2
[M]+ 571.90255 229.8
[M]- 571.90365 229.8
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