CID 510107

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

Structural Information

Molecular Formula
C11H11N5S
SMILES
CC(C#N)SC1=NN=C(N1N)C2=CC=CC=C2
InChI
InChI=1S/C11H11N5S/c1-8(7-12)17-11-15-14-10(16(11)13)9-5-3-2-4-6-9/h2-6,8H,13H2,1H3
InChIKey
WEPRNQBTDFOUTR-UHFFFAOYSA-N
Compound name
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

245.07352 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.08080 156.0
[M+Na]+ 268.06274 166.5
[M-H]- 244.06624 157.7
[M+NH4]+ 263.10734 169.4
[M+K]+ 284.03668 162.2
[M+H-H2O]+ 228.07078 140.4
[M+HCOO]- 290.07172 168.8
[M+CH3COO]- 304.08737 165.8
[M+Na-2H]- 266.04819 156.4
[M]+ 245.07297 151.5
[M]- 245.07407 151.5
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.