CID 24825677

956014-19-0

Structural Information

Molecular Formula
C16H9BrF6N6S
SMILES
C1=CC(=C(C=C1Br)C2=NNN=N2)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C16H9BrF6N6S/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
MDKAFDIKYQMOMF-UHFFFAOYSA-N
Compound name
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

11
Patents

509.9697 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.97698 192.8
[M+Na]+ 532.95892 191.3
[M+NH4]+ 528.00352 191.3
[M+K]+ 548.93286 191.9
[M-H]- 508.96242 187.4
[M+Na-2H]- 530.94437 192.5
[M]+ 509.96915 190.1
[M]- 509.97025 190.1
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