CID 5275152

1-[1-(1-naphthyl)tetrazol-5-yl]sulfanyl-3-(2-nitrophenyl)propan-2-one

Structural Information

Molecular Formula
C20H15N5O3S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCC(=O)CC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C20H15N5O3S/c26-16(12-15-7-2-4-10-18(15)25(27)28)13-29-20-21-22-23-24(20)19-11-5-8-14-6-1-3-9-17(14)19/h1-11H,12-13H2
InChIKey
ZMTRUDTUEIDQBH-UHFFFAOYSA-N
Compound name
1-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-3-(2-nitrophenyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.08957 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.09685 191.5
[M+Na]+ 428.07879 199.2
[M-H]- 404.08229 198.0
[M+NH4]+ 423.12339 198.5
[M+K]+ 444.05273 188.1
[M+H-H2O]+ 388.08683 184.8
[M+HCOO]- 450.08777 207.0
[M+CH3COO]- 464.10342 214.7
[M+Na-2H]- 426.06424 197.0
[M]+ 405.08902 193.9
[M]- 405.09012 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.