CID 5275147

2-[[1-(1-naphthyl)tetrazol-5-yl]sulfanylmethyl]-4-nitro-1h-benzimidazole

Structural Information

Molecular Formula
C19H13N7O2S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCC4=NC5=C(N4)C=CC=C5[N+](=O)[O-]
InChI
InChI=1S/C19H13N7O2S/c27-26(28)16-10-4-8-14-18(16)21-17(20-14)11-29-19-22-23-24-25(19)15-9-3-6-12-5-1-2-7-13(12)15/h1-10H,11H2,(H,20,21)
InChIKey
KITDTSFOHMXTOX-UHFFFAOYSA-N
Compound name
2-[(1-naphthalen-1-yltetrazol-5-yl)sulfanylmethyl]-4-nitro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.08514 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.09242 186.8
[M+Na]+ 426.07436 197.8
[M-H]- 402.07786 192.4
[M+NH4]+ 421.11896 194.1
[M+K]+ 442.04830 185.4
[M+H-H2O]+ 386.08240 181.1
[M+HCOO]- 448.08334 201.4
[M+CH3COO]- 462.09899 212.2
[M+Na-2H]- 424.05981 193.6
[M]+ 403.08459 189.7
[M]- 403.08569 189.7
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.