CID 510113

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

Structural Information

Molecular Formula
C14H11N5S
SMILES
C1=CC=C(C=C1)C2=NN=C(N2N3C=CC=C3)SCC#N
InChI
InChI=1S/C14H11N5S/c15-8-11-20-14-17-16-13(12-6-2-1-3-7-12)19(14)18-9-4-5-10-18/h1-7,9-10H,11H2
InChIKey
MKGYEKMRTPGLDC-UHFFFAOYSA-N
Compound name
2-[(5-phenyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.07352 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.08080 163.6
[M+Na]+ 304.06274 176.6
[M-H]- 280.06624 167.3
[M+NH4]+ 299.10734 176.4
[M+K]+ 320.03668 170.4
[M+H-H2O]+ 264.07078 146.8
[M+HCOO]- 326.07172 178.2
[M+CH3COO]- 340.08737 173.9
[M+Na-2H]- 302.04819 163.7
[M]+ 281.07297 162.3
[M]- 281.07407 162.3
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.