CID 5275029

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

Structural Information

Molecular Formula
C20H16N6O3S
SMILES
C1=CC=C2C=C(C=CC2=C1)CN3C(=NN=N3)SCC(=O)NC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C20H16N6O3S/c27-19(21-17-7-3-4-8-18(17)26(28)29)13-30-20-22-23-24-25(20)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-11H,12-13H2,(H,21,27)
InChIKey
NAQBQYYHIIWNAO-UHFFFAOYSA-N
Compound name
2-[1-(naphthalen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.10046 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.107736 192.2
[M+Na]+ 443.089678 198.8
[M-H]- 419.093184 198.6
[M+NH4]+ 438.134283 198.3
[M+K]+ 459.063618 187.7
[M+H-H2O]+ 403.097720 185.3
[M+HCOO]- 465.098661 208.7
[M+CH3COO]- 479.114311 218.8
[M+Na-2H]- 441.075126 199.2
[M]+ 420.09991142 193.9
[M]- 420.10100858 193.9
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.