CID 11619307

N-(2-bromo-4-fluoro-phenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide

Structural Information

Molecular Formula
C18H17BrFN5OS
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)F)Br)C
InChI
InChI=1S/C18H17BrFN5OS/c1-10-6-11(2)17(12(3)7-10)25-18(22-23-24-25)27-9-16(26)21-15-5-4-13(20)8-14(15)19/h4-8H,9H2,1-3H3,(H,21,26)
InChIKey
ICNLPHGXHXDJME-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-fluorophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.03214 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.03942 185.6
[M+Na]+ 472.02136 199.4
[M-H]- 448.02486 193.1
[M+NH4]+ 467.06596 196.6
[M+K]+ 487.99530 184.6
[M+H-H2O]+ 432.02940 182.1
[M+HCOO]- 494.03034 198.3
[M+CH3COO]- 508.04599 197.3
[M+Na-2H]- 470.00681 185.5
[M]+ 449.03159 207.8
[M]- 449.03269 207.8
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.