CID 6482096

2-butyn-1-amine, n-butyl-4-[(4,5-diphenyl-4h-1,2,4-triazol-3-yl)thio]-n-methyl-

Structural Information

Molecular Formula
C23H26N4S
SMILES
CCCCN(C)CC#CCSC1=NN=C(N1C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C23H26N4S/c1-3-4-17-26(2)18-11-12-19-28-23-25-24-22(20-13-7-5-8-14-20)27(23)21-15-9-6-10-16-21/h5-10,13-16H,3-4,17-19H2,1-2H3
InChIKey
SMCSNXHFLDCTLO-UHFFFAOYSA-N
Compound name
N-butyl-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylbut-2-yn-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.1878 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.19508 196.3
[M+Na]+ 413.17702 204.8
[M-H]- 389.18052 199.4
[M+NH4]+ 408.22162 204.6
[M+K]+ 429.15096 196.3
[M+H-H2O]+ 373.18506 178.6
[M+HCOO]- 435.18600 206.6
[M+CH3COO]- 449.20165 203.0
[M+Na-2H]- 411.16247 193.6
[M]+ 390.18725 194.3
[M]- 390.18835 194.3
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.