CID 11494947

N-(2-cyano-3-fluoro-phenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide

Structural Information

Molecular Formula
C19H17FN6OS
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=C(C(=CC=C3)F)C#N)C
InChI
InChI=1S/C19H17FN6OS/c1-11-7-12(2)18(13(3)8-11)26-19(23-24-25-26)28-10-17(27)22-16-6-4-5-15(20)14(16)9-21/h4-8H,10H2,1-3H3,(H,22,27)
InChIKey
IFRGOFRTZJQUAA-UHFFFAOYSA-N
Compound name
N-(2-cyano-3-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

396.11685 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.12413 192.6
[M+Na]+ 419.10607 203.8
[M-H]- 395.10957 194.8
[M+NH4]+ 414.15067 199.4
[M+K]+ 435.08001 196.6
[M+H-H2O]+ 379.11411 174.5
[M+HCOO]- 441.11505 202.7
[M+CH3COO]- 455.13070 199.7
[M+Na-2H]- 417.09152 189.3
[M]+ 396.11630 190.2
[M]- 396.11740 190.2
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.