CID 77355

Propanenitrile, 3-[(1-phenyl-1h-tetrazol-5-yl)thio]-

Structural Information

Molecular Formula
C10H9N5S
SMILES
C1=CC=C(C=C1)N2C(=NN=N2)SCCC#N
InChI
InChI=1S/C10H9N5S/c11-7-4-8-16-10-12-13-14-15(10)9-5-2-1-3-6-9/h1-3,5-6H,4,8H2
InChIKey
MRIBCCHYZOSDOM-UHFFFAOYSA-N
Compound name
3-(1-phenyltetrazol-5-yl)sulfanylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

275
Patents

231.05786 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.065136 147.2
[M+Na]+ 254.047078 158.4
[M-H]- 230.050584 147.6
[M+NH4]+ 249.091683 160.2
[M+K]+ 270.021018 154.2
[M+H-H2O]+ 214.055120 130.9
[M+HCOO]- 276.056061 159.8
[M+CH3COO]- 290.071711 157.4
[M+Na-2H]- 252.032526 150.0
[M]+ 231.05731142 144.4
[M]- 231.05840858 144.4
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

patents stripe