CID 1997504

587014-36-6

Structural Information

Molecular Formula
C21H24N4S
SMILES
CC(C)(C)C1=CC=C(C=C1)CSC2=NN=C(N2CC=C)C3=CC=CC=N3
InChI
InChI=1S/C21H24N4S/c1-5-14-25-19(18-8-6-7-13-22-18)23-24-20(25)26-15-16-9-11-17(12-10-16)21(2,3)4/h5-13H,1,14-15H2,2-4H3
InChIKey
YBEXKRGGUAMFBD-UHFFFAOYSA-N
Compound name
2-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.17218 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.17946 191.3
[M+Na]+ 387.16140 200.6
[M-H]- 363.16490 196.3
[M+NH4]+ 382.20600 201.2
[M+K]+ 403.13534 192.8
[M+H-H2O]+ 347.16944 181.0
[M+HCOO]- 409.17038 204.0
[M+CH3COO]- 423.18603 200.6
[M+Na-2H]- 385.14685 190.7
[M]+ 364.17163 195.1
[M]- 364.17273 195.1
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.