CID 491736

2-(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-5-methyl-3-phenyl-1h-indole

Structural Information

Molecular Formula
C27H26N4S
SMILES
CCCCSC1=NN=C(N1C2=CC=CC=C2)C3=C(C4=C(N3)C=CC(=C4)C)C5=CC=CC=C5
InChI
InChI=1S/C27H26N4S/c1-3-4-17-32-27-30-29-26(31(27)21-13-9-6-10-14-21)25-24(20-11-7-5-8-12-20)22-18-19(2)15-16-23(22)28-25/h5-16,18,28H,3-4,17H2,1-2H3
InChIKey
QXFXBWVYPVRGSQ-UHFFFAOYSA-N
Compound name
2-(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-5-methyl-3-phenyl-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.1878 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.19508 207.4
[M+Na]+ 461.17702 218.4
[M-H]- 437.18052 216.3
[M+NH4]+ 456.22162 216.5
[M+K]+ 477.15096 208.1
[M+H-H2O]+ 421.18506 197.1
[M+HCOO]- 483.18600 221.6
[M+CH3COO]- 497.20165 216.3
[M+Na-2H]- 459.16247 204.3
[M]+ 438.18725 212.3
[M]- 438.18835 212.3
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.