CID 491767

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

Structural Information

Molecular Formula
C28H26ClN5S
SMILES
C1CCN(CC1)CN2C(=S)N(C(=N2)C3=C(C4=C(N3)C=CC(=C4)Cl)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C28H26ClN5S/c29-21-14-15-24-23(18-21)25(20-10-4-1-5-11-20)26(30-24)27-31-33(19-32-16-8-3-9-17-32)28(35)34(27)22-12-6-2-7-13-22/h1-2,4-7,10-15,18,30H,3,8-9,16-17,19H2
InChIKey
KVRPDMKZTAIJFQ-UHFFFAOYSA-N
Compound name
5-(5-chloro-3-phenyl-1H-indol-2-yl)-4-phenyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.15976 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.16704 219.5
[M+Na]+ 522.14898 229.7
[M-H]- 498.15248 229.0
[M+NH4]+ 517.19358 224.8
[M+K]+ 538.12292 218.0
[M+H-H2O]+ 482.15702 207.4
[M+HCOO]- 544.15796 224.4
[M+CH3COO]- 558.17361 226.1
[M+Na-2H]- 520.13443 213.5
[M]+ 499.15921 220.3
[M]- 499.16031 220.3
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.