CID 1983381

578754-67-3

Structural Information

Molecular Formula
C19H18BrN5O3S
SMILES
CCOC(=O)CNC(=O)CSC1=NN=C(N1C2=CC=C(C=C2)Br)C3=CN=CC=C3
InChI
InChI=1S/C19H18BrN5O3S/c1-2-28-17(27)11-22-16(26)12-29-19-24-23-18(13-4-3-9-21-10-13)25(19)15-7-5-14(20)6-8-15/h3-10H,2,11-12H2,1H3,(H,22,26)
InChIKey
IXGGXDHRRLBGLY-UHFFFAOYSA-N
Compound name
ethyl 2-[[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.03137 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.03865 188.5
[M+Na]+ 498.02059 198.8
[M-H]- 474.02409 196.3
[M+NH4]+ 493.06519 197.4
[M+K]+ 513.99453 185.8
[M+H-H2O]+ 458.02863 185.3
[M+HCOO]- 520.02957 201.7
[M+CH3COO]- 534.04522 227.5
[M+Na-2H]- 496.00604 190.4
[M]+ 475.03082 212.0
[M]- 475.03192 212.0
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.