CID 1992145

585560-04-9

Structural Information

Molecular Formula
C19H17Br2N5OS
SMILES
CC1=CC(=C(C(=C1)Br)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=N3)Br
InChI
InChI=1S/C19H17Br2N5OS/c1-3-8-26-18(15-6-4-5-7-22-15)24-25-19(26)28-11-16(27)23-17-13(20)9-12(2)10-14(17)21/h3-7,9-10H,1,8,11H2,2H3,(H,23,27)
InChIKey
JONMGORAZWOXMY-UHFFFAOYSA-N
Compound name
N-(2,6-dibromo-4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.9521 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.95938 170.5
[M+Na]+ 543.94132 181.8
[M-H]- 519.94482 178.9
[M+NH4]+ 538.98592 180.8
[M+K]+ 559.91526 164.2
[M+H-H2O]+ 503.94936 177.1
[M+HCOO]- 565.95030 180.7
[M+CH3COO]- 579.96595 182.0
[M+Na-2H]- 541.92677 173.2
[M]+ 520.95155 207.7
[M]- 520.95265 207.7
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.