CID 728266

339105-82-7

Structural Information

Molecular Formula
C9H7ClFN3S
SMILES
C1=CC(=C(C(=C1)Cl)CSC2=NC=NN2)F
InChI
InChI=1S/C9H7ClFN3S/c10-7-2-1-3-8(11)6(7)4-15-9-12-5-13-14-9/h1-3,5H,4H2,(H,12,13,14)
InChIKey
VYZIHMSACFAIAI-UHFFFAOYSA-N
Compound name
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

3
Patents

243.00333 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.01061 145.5
[M+Na]+ 265.99255 157.1
[M-H]- 241.99605 146.4
[M+NH4]+ 261.03715 161.9
[M+K]+ 281.96649 150.5
[M+H-H2O]+ 226.00059 137.4
[M+HCOO]- 288.00153 156.2
[M+CH3COO]- 302.01718 157.6
[M+Na-2H]- 263.97800 147.1
[M]+ 243.00278 147.1
[M]- 243.00388 147.1
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

patents stripe