CID 11690197

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

Structural Information

Molecular Formula
C18H17FN6O3S
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)F)[N+](=O)[O-])C
InChI
InChI=1S/C18H17FN6O3S/c1-10-6-11(2)17(12(3)7-10)24-18(21-22-23-24)29-9-16(26)20-14-5-4-13(19)8-15(14)25(27)28/h4-8H,9H2,1-3H3,(H,20,26)
InChIKey
FQAHERPLZMNUEK-UHFFFAOYSA-N
Compound name
N-(4-fluoro-2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.1067 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.11398 193.7
[M+Na]+ 439.09592 201.8
[M-H]- 415.09942 198.8
[M+NH4]+ 434.14052 200.1
[M+K]+ 455.06986 191.0
[M+H-H2O]+ 399.10396 186.8
[M+HCOO]- 461.10490 208.7
[M+CH3COO]- 475.12055 221.3
[M+Na-2H]- 437.08137 194.8
[M]+ 416.10615 194.9
[M]- 416.10725 194.9
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.