CID 2777760

306935-14-8

Structural Information

Molecular Formula
C12H14N4S
SMILES
C1CN(CCN1)C2=NC(=NS2)C3=CC=CC=C3
InChI
InChI=1S/C12H14N4S/c1-2-4-10(5-3-1)11-14-12(17-15-11)16-8-6-13-7-9-16/h1-5,13H,6-9H2
InChIKey
UMFMHSLRNJBGKO-UHFFFAOYSA-N
Compound name
3-phenyl-5-piperazin-1-yl-1,2,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

114
Patents

246.09392 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.10120 153.3
[M+Na]+ 269.08314 166.4
[M+NH4]+ 264.12774 161.6
[M+K]+ 285.05708 159.1
[M-H]- 245.08664 157.1
[M+Na-2H]- 267.06859 161.7
[M]+ 246.09337 156.6
[M]- 246.09447 156.6
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

patents stripe