CID 5275055

2-[1-(5-fluoro-2-methyl-phenyl)tetrazol-5-yl]sulfanyl-n-(2-nitrophenyl)acetamide

Structural Information

Molecular Formula
C16H13FN6O3S
SMILES
CC1=C(C=C(C=C1)F)N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C16H13FN6O3S/c1-10-6-7-11(17)8-14(10)22-16(19-20-21-22)27-9-15(24)18-12-4-2-3-5-13(12)23(25)26/h2-8H,9H2,1H3,(H,18,24)
InChIKey
AXMZDXUGXBYTNT-UHFFFAOYSA-N
Compound name
2-[1-(5-fluoro-2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.07538 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.08266 183.2
[M+Na]+ 411.06460 190.6
[M-H]- 387.06810 187.9
[M+NH4]+ 406.10920 190.1
[M+K]+ 427.03854 180.2
[M+H-H2O]+ 371.07264 176.1
[M+HCOO]- 433.07358 199.0
[M+CH3COO]- 447.08923 213.1
[M+Na-2H]- 409.05005 186.6
[M]+ 388.07483 182.9
[M]- 388.07593 182.9
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.