CID 11611511

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

Structural Information

Molecular Formula
C19H18F3N5OS
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3C(F)(F)F)C
InChI
InChI=1S/C19H18F3N5OS/c1-11-8-12(2)17(13(3)9-11)27-18(24-25-26-27)29-10-16(28)23-15-7-5-4-6-14(15)19(20,21)22/h4-9H,10H2,1-3H3,(H,23,28)
InChIKey
OVVLGCBWMYJQSY-UHFFFAOYSA-N
Compound name
N-[2-(trifluoromethyl)phenyl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.1184 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.12568 197.3
[M+Na]+ 444.10762 207.6
[M-H]- 420.11112 199.4
[M+NH4]+ 439.15222 204.7
[M+K]+ 460.08156 199.8
[M+H-H2O]+ 404.11566 184.8
[M+HCOO]- 466.11660 207.6
[M+CH3COO]- 480.13225 226.8
[M+Na-2H]- 442.09307 195.0
[M]+ 421.11785 198.4
[M]- 421.11895 198.4
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.