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
1
Annotation Hits

0
References

201
Patents

231.05786 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.06514 147.2
[M+Na]+ 254.04708 158.4
[M-H]- 230.05058 147.6
[M+NH4]+ 249.09168 160.2
[M+K]+ 270.02102 154.2
[M+H-H2O]+ 214.05512 130.9
[M+HCOO]- 276.05606 159.8
[M+CH3COO]- 290.07171 157.4
[M+Na-2H]- 252.03253 150.0
[M]+ 231.05731 144.4
[M]- 231.05841 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