CID 5275037

2-[1-(2-methylsulfanylphenyl)tetrazol-5-yl]sulfanyl-n-(2-nitrophenyl)acetamide

Structural Information

Molecular Formula
C16H14N6O3S2
SMILES
CSC1=CC=CC=C1N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C16H14N6O3S2/c1-26-14-9-5-4-8-13(14)21-16(18-19-20-21)27-10-15(23)17-11-6-2-3-7-12(11)22(24)25/h2-9H,10H2,1H3,(H,17,23)
InChIKey
SFELVLRYRSDHDG-UHFFFAOYSA-N
Compound name
2-[1-(2-methylsulfanylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.0569 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.06418 184.1
[M+Na]+ 425.04612 190.9
[M-H]- 401.04962 189.4
[M+NH4]+ 420.09072 190.7
[M+K]+ 441.02006 179.6
[M+H-H2O]+ 385.05416 178.8
[M+HCOO]- 447.05510 195.8
[M+CH3COO]- 461.07075 213.5
[M+Na-2H]- 423.03157 187.6
[M]+ 402.05635 184.7
[M]- 402.05745 184.7
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.