CID 3079561

Brn 4528115

Structural Information

Molecular Formula
C16H11ClN4S
SMILES
C1=CC=C(C=C1)N2C(=NNC2=S)C3=CC4=C(N3)C=CC(=C4)Cl
InChI
InChI=1S/C16H11ClN4S/c17-11-6-7-13-10(8-11)9-14(18-13)15-19-20-16(22)21(15)12-4-2-1-3-5-12/h1-9,18H,(H,20,22)
InChIKey
UJZIXXYOTXVQDW-UHFFFAOYSA-N
Compound name
3-(5-chloro-1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.0393 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.04658 171.8
[M+Na]+ 349.02852 189.1
[M+NH4]+ 344.07312 180.3
[M+K]+ 365.00246 181.7
[M-H]- 325.03202 176.2
[M+Na-2H]- 347.01397 180.6
[M]+ 326.03875 176.4
[M]- 326.03985 176.4
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.