CID 937212

575460-42-3

Structural Information

Molecular Formula
C16H14F2N4OS
SMILES
COC1=CC=C(C=C1)C2=NN=C(N2N)SCC3=C(C=CC=C3F)F
InChI
InChI=1S/C16H14F2N4OS/c1-23-11-7-5-10(6-8-11)15-20-21-16(22(15)19)24-9-12-13(17)3-2-4-14(12)18/h2-8H,9,19H2,1H3
InChIKey
IOUWHUMBVQDWAQ-UHFFFAOYSA-N
Compound name
3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.08563 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.09291 176.4
[M+Na]+ 371.07485 187.8
[M-H]- 347.07835 180.6
[M+NH4]+ 366.11945 188.0
[M+K]+ 387.04879 180.4
[M+H-H2O]+ 331.08289 165.2
[M+HCOO]- 393.08383 191.9
[M+CH3COO]- 407.09948 186.9
[M+Na-2H]- 369.06030 175.1
[M]+ 348.08508 178.1
[M]- 348.08618 178.1
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.