CID 510114

4-[(5-phenyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

Structural Information

Molecular Formula
C20H15N5S
SMILES
C1=CC=C(C=C1)C2=NN=C(N2N3C=CC=C3)SCC4=CC=C(C=C4)C#N
InChI
InChI=1S/C20H15N5S/c21-14-16-8-10-17(11-9-16)15-26-20-23-22-19(18-6-2-1-3-7-18)25(20)24-12-4-5-13-24/h1-13H,15H2
InChIKey
QMAJEHVNTMYAFL-UHFFFAOYSA-N
Compound name
4-[(5-phenyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.10483 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.11211 186.3
[M+Na]+ 380.09405 199.2
[M-H]- 356.09755 192.0
[M+NH4]+ 375.13865 195.9
[M+K]+ 396.06799 190.0
[M+H-H2O]+ 340.10209 168.5
[M+HCOO]- 402.10303 200.1
[M+CH3COO]- 416.11868 195.0
[M+Na-2H]- 378.07950 184.7
[M]+ 357.10428 184.5
[M]- 357.10538 184.5
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.