CID 491770

5-(5-chloro-3-phenyl-1h-indol-2-yl)-2-(diethylaminomethyl)-4-phenyl-1,2,4-triazole-3-thione

Structural Information

Molecular Formula
C27H26ClN5S
SMILES
CCN(CC)CN1C(=S)N(C(=N1)C2=C(C3=C(N2)C=CC(=C3)Cl)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C27H26ClN5S/c1-3-31(4-2)18-32-27(34)33(21-13-9-6-10-14-21)26(30-32)25-24(19-11-7-5-8-12-19)22-17-20(28)15-16-23(22)29-25/h5-17,29H,3-4,18H2,1-2H3
InChIKey
IFMVYIVPTCOGCX-UHFFFAOYSA-N
Compound name
5-(5-chloro-3-phenyl-1H-indol-2-yl)-2-(diethylaminomethyl)-4-phenyl-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.15976 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.16704 218.9
[M+Na]+ 510.14898 230.3
[M-H]- 486.15248 229.1
[M+NH4]+ 505.19358 227.2
[M+K]+ 526.12292 219.9
[M+H-H2O]+ 470.15702 208.2
[M+HCOO]- 532.15796 229.7
[M+CH3COO]- 546.17361 227.4
[M+Na-2H]- 508.13443 214.9
[M]+ 487.15921 226.2
[M]- 487.16031 226.3
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.