CID 1165982

Smr000116536

Structural Information

Molecular Formula
C18H15FN6OS
SMILES
CN1C(=NN=C1SCC(=O)C2=CC=CC=C2F)CN3C4=CC=CC=C4N=N3
InChI
InChI=1S/C18H15FN6OS/c1-24-17(10-25-15-9-5-4-8-14(15)20-23-25)21-22-18(24)27-11-16(26)12-6-2-3-7-13(12)19/h2-9H,10-11H2,1H3
InChIKey
VUDHFUHPZLIZAW-UHFFFAOYSA-N
Compound name
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

0
Patents

382.1012 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.10848 186.8
[M+Na]+ 405.09042 199.8
[M-H]- 381.09392 190.9
[M+NH4]+ 400.13502 196.2
[M+K]+ 421.06436 192.3
[M+H-H2O]+ 365.09846 176.1
[M+HCOO]- 427.09940 199.8
[M+CH3COO]- 441.11505 196.7
[M+Na-2H]- 403.07587 185.3
[M]+ 382.10065 192.9
[M]- 382.10175 192.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.