CID 5275081

2-[[2-[1-(1-naphthyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide

Structural Information

Molecular Formula
C20H16N6O2S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCC(=O)NC4=CC=CC=C4C(=O)N
InChI
InChI=1S/C20H16N6O2S/c21-19(28)15-9-3-4-10-16(15)22-18(27)12-29-20-23-24-25-26(20)17-11-5-7-13-6-1-2-8-14(13)17/h1-11H,12H2,(H2,21,28)(H,22,27)
InChIKey
QVWTTZRMXIDKIA-UHFFFAOYSA-N
Compound name
2-[[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetyl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.10553 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11281 191.1
[M+Na]+ 427.09475 199.9
[M-H]- 403.09825 197.3
[M+NH4]+ 422.13935 198.7
[M+K]+ 443.06869 192.5
[M+H-H2O]+ 387.10279 180.8
[M+HCOO]- 449.10373 206.9
[M+CH3COO]- 463.11938 199.9
[M+Na-2H]- 425.08020 194.4
[M]+ 404.10498 194.2
[M]- 404.10608 194.2
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.