CID 11625602

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

Structural Information

Molecular Formula
C18H17ClFN5OS
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)Cl)F)C
InChI
InChI=1S/C18H17ClFN5OS/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(19)8-14(15)20/h4-8H,9H2,1-3H3,(H,21,26)
InChIKey
UBSDOXODTIPFRV-UHFFFAOYSA-N
Compound name
N-(4-chloro-2-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

405.08264 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.08992 192.5
[M+Na]+ 428.07186 204.2
[M-H]- 404.07536 197.3
[M+NH4]+ 423.11646 201.7
[M+K]+ 444.04580 195.8
[M+H-H2O]+ 388.07990 181.9
[M+HCOO]- 450.08084 202.0
[M+CH3COO]- 464.09649 201.9
[M+Na-2H]- 426.05731 189.5
[M]+ 405.08209 198.2
[M]- 405.08319 198.2
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.