CID 3079562

Brn 4546510

Structural Information

Molecular Formula
C17H13ClN4S
SMILES
CC1=C(NC2=C1C=C(C=C2)Cl)C3=NNC(=S)N3C4=CC=CC=C4
InChI
InChI=1S/C17H13ClN4S/c1-10-13-9-11(18)7-8-14(13)19-15(10)16-20-21-17(23)22(16)12-5-3-2-4-6-12/h2-9,19H,1H3,(H,21,23)
InChIKey
ATWSTLHCGGSGAR-UHFFFAOYSA-N
Compound name
3-(5-chloro-3-methyl-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

340.05493 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.06221 177.7
[M+Na]+ 363.04415 192.3
[M-H]- 339.04765 183.1
[M+NH4]+ 358.08875 191.6
[M+K]+ 379.01809 182.2
[M+H-H2O]+ 323.05219 170.2
[M+HCOO]- 385.05313 187.9
[M+CH3COO]- 399.06878 188.9
[M+Na-2H]- 361.02960 176.3
[M]+ 340.05438 181.7
[M]- 340.05548 181.7
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.