CID 5275086

2-[1-(1-naphthyl)tetrazol-5-yl]sulfanyl-n-(2-pyrrol-1-ylphenyl)acetamide

Structural Information

Molecular Formula
C23H18N6OS
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCC(=O)NC4=CC=CC=C4N5C=CC=C5
InChI
InChI=1S/C23H18N6OS/c30-22(24-19-11-3-4-12-21(19)28-14-5-6-15-28)16-31-23-25-26-27-29(23)20-13-7-9-17-8-1-2-10-18(17)20/h1-15H,16H2,(H,24,30)
InChIKey
VPWVBFOTSIMLGW-UHFFFAOYSA-N
Compound name
2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(2-pyrrol-1-ylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.12628 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.13356 196.9
[M+Na]+ 449.11550 207.1
[M-H]- 425.11900 206.0
[M+NH4]+ 444.16010 204.7
[M+K]+ 465.08944 198.9
[M+H-H2O]+ 409.12354 186.1
[M+HCOO]- 471.12448 213.0
[M+CH3COO]- 485.14013 206.1
[M+Na-2H]- 447.10095 198.2
[M]+ 426.12573 201.3
[M]- 426.12683 201.3
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.