CID 4006269

3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole

Structural Information

Molecular Formula
C18H19N3S
SMILES
CCCCSC1=NN=C(N1C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C18H19N3S/c1-2-3-14-22-18-20-19-17(15-10-6-4-7-11-15)21(18)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3
InChIKey
UAYYGNHOCLXTJR-UHFFFAOYSA-N
Compound name
3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.12997 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.13725 171.9
[M+Na]+ 332.11919 181.1
[M-H]- 308.12269 178.1
[M+NH4]+ 327.16379 185.2
[M+K]+ 348.09313 174.3
[M+H-H2O]+ 292.12723 162.1
[M+HCOO]- 354.12817 188.5
[M+CH3COO]- 368.14382 182.9
[M+Na-2H]- 330.10464 172.9
[M]+ 309.12942 175.2
[M]- 309.13052 175.2
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.