CID 1949892

577982-37-7

Structural Information

Molecular Formula
C16H13BrF2N4OS2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2Br)F)F)C3=CC=CS3
InChI
InChI=1S/C16H13BrF2N4OS2/c1-2-23-15(12-4-3-5-25-12)21-22-16(23)26-8-13(24)20-14-10(17)6-9(18)7-11(14)19/h3-7H,2,8H2,1H3,(H,20,24)
InChIKey
UHYDZOFDBHWVSB-UHFFFAOYSA-N
Compound name
N-(2-bromo-4,6-difluorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.96823 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.97551 175.8
[M+Na]+ 480.95745 191.9
[M-H]- 456.96095 184.2
[M+NH4]+ 476.00205 190.4
[M+K]+ 496.93139 177.0
[M+H-H2O]+ 440.96549 174.0
[M+HCOO]- 502.96643 187.3
[M+CH3COO]- 516.98208 188.9
[M+Na-2H]- 478.94290 174.6
[M]+ 457.96768 199.1
[M]- 457.96878 199.1
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.