CID 1949598

618879-88-2

Structural Information

Molecular Formula
C17H13BrF2N4OS2
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2Br)F)F)C3=CC=CS3
InChI
InChI=1S/C17H13BrF2N4OS2/c1-2-5-24-16(13-4-3-6-26-13)22-23-17(24)27-9-14(25)21-15-11(18)7-10(19)8-12(15)20/h2-4,6-8H,1,5,9H2,(H,21,25)
InChIKey
SDQVXYOJYJHNKT-UHFFFAOYSA-N
Compound name
N-(2-bromo-4,6-difluorophenyl)-2-[(4-prop-2-enyl-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

469.96823 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.97551 179.6
[M+Na]+ 492.95745 195.5
[M-H]- 468.96095 187.9
[M+NH4]+ 488.00205 193.7
[M+K]+ 508.93139 179.9
[M+H-H2O]+ 452.96549 177.7
[M+HCOO]- 514.96643 191.0
[M+CH3COO]- 528.98208 192.3
[M+Na-2H]- 490.94290 178.0
[M]+ 469.96768 202.6
[M]- 469.96878 202.6
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.