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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.