CID 5275026

N-(2-nitrophenyl)-2-(1-tetralin-5-yltetrazol-5-yl)sulfanyl-acetamide

Structural Information

Molecular Formula
C19H18N6O3S
SMILES
C1CCC2=C(C1)C=CC=C2N3C(=NN=N3)SCC(=O)NC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C19H18N6O3S/c26-18(20-15-9-3-4-10-17(15)25(27)28)12-29-19-21-22-23-24(19)16-11-5-7-13-6-1-2-8-14(13)16/h3-5,7,9-11H,1-2,6,8,12H2,(H,20,26)
InChIKey
ZHTOJXOTHNICCR-UHFFFAOYSA-N
Compound name
N-(2-nitrophenyl)-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.11612 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.12340 189.0
[M+Na]+ 433.10534 193.2
[M-H]- 409.10884 194.3
[M+NH4]+ 428.14994 195.3
[M+K]+ 449.07928 183.0
[M+H-H2O]+ 393.11338 182.3
[M+HCOO]- 455.11432 201.8
[M+CH3COO]- 469.12997 216.8
[M+Na-2H]- 431.09079 193.8
[M]+ 410.11557 186.5
[M]- 410.11667 186.5
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.