CID 3813431

680988-29-8

Structural Information

Molecular Formula
C16H13BrN4O2S
SMILES
COC(=O)CSC1=NN=C(N1C2=CC=C(C=C2)Br)C3=CN=CC=C3
InChI
InChI=1S/C16H13BrN4O2S/c1-23-14(22)10-24-16-20-19-15(11-3-2-8-18-9-11)21(16)13-6-4-12(17)5-7-13/h2-9H,10H2,1H3
InChIKey
DRXKUNRCWWXBBB-UHFFFAOYSA-N
Compound name
methyl 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.99426 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.00154 172.2
[M+Na]+ 426.98348 185.5
[M-H]- 402.98698 180.6
[M+NH4]+ 422.02808 184.7
[M+K]+ 442.95742 172.8
[M+H-H2O]+ 386.99152 170.2
[M+HCOO]- 448.99246 186.2
[M+CH3COO]- 463.00811 185.1
[M+Na-2H]- 424.96893 175.2
[M]+ 403.99371 195.7
[M]- 403.99481 195.7
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.