CID 10005966

Endovion

Structural Information

Molecular Formula
C16H9BrF6N6O
SMILES
C1=CC(=C(C=C1Br)C2=NNN=N2)NC(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C16H9BrF6N6O/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)
InChIKey
AEFYFGMSRKDXHZ-UHFFFAOYSA-N
Compound name
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

404
Patents

493.99255 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.99983 198.7
[M+Na]+ 516.98177 197.1
[M+NH4]+ 512.02637 196.6
[M+K]+ 532.95571 198.8
[M-H]- 492.98527 192.9
[M+Na-2H]- 514.96722 197.9
[M]+ 493.99200 195.5
[M]- 493.99310 195.5
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