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 172.5
[M+Na]+ 349.02852 186.8
[M-H]- 325.03202 177.7
[M+NH4]+ 344.07312 186.7
[M+K]+ 365.00246 176.9
[M+H-H2O]+ 309.03656 164.9
[M+HCOO]- 371.03750 183.1
[M+CH3COO]- 385.05315 183.9
[M+Na-2H]- 347.01397 172.4
[M]+ 326.03875 175.8
[M]- 326.03985 175.8
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.