CID 595988

Oprea1_727898

Structural Information

Molecular Formula
C19H14N6S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCC4=NC5=CC=CC=C5N4
InChI
InChI=1S/C19H14N6S/c1-2-8-14-13(6-1)7-5-11-17(14)25-19(22-23-24-25)26-12-18-20-15-9-3-4-10-16(15)21-18/h1-11H,12H2,(H,20,21)
InChIKey
GGLJFZHMGSOQNH-UHFFFAOYSA-N
Compound name
2-[(1-naphthalen-1-yltetrazol-5-yl)sulfanylmethyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.10007 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.10735 180.1
[M+Na]+ 381.08929 194.2
[M-H]- 357.09279 185.1
[M+NH4]+ 376.13389 190.7
[M+K]+ 397.06323 184.9
[M+H-H2O]+ 341.09733 170.6
[M+HCOO]- 403.09827 194.3
[M+CH3COO]- 417.11392 190.6
[M+Na-2H]- 379.07474 183.7
[M]+ 358.09952 185.4
[M]- 358.10062 185.4
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.