CID 510105

2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile

Structural Information

Molecular Formula
C10H9N5S
SMILES
C1=CC=C(C=C1)C2=NN=C(N2N)SCC#N
InChI
InChI=1S/C10H9N5S/c11-6-7-16-10-14-13-9(15(10)12)8-4-2-1-3-5-8/h1-5H,7,12H2
InChIKey
MXYUREBIRYPONM-UHFFFAOYSA-N
Compound name
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

231.05786 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.06514 150.7
[M+Na]+ 254.04708 162.0
[M-H]- 230.05058 152.5
[M+NH4]+ 249.09168 164.7
[M+K]+ 270.02102 157.4
[M+H-H2O]+ 214.05512 135.2
[M+HCOO]- 276.05606 164.8
[M+CH3COO]- 290.07171 161.1
[M+Na-2H]- 252.03253 152.6
[M]+ 231.05731 146.4
[M]- 231.05841 146.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.