CID 3072114

Brn 4884316

Structural Information

Molecular Formula
C17H10BrN3O2S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NN=C4N3C(=CS4)C5=CC=C(C=C5)Br
InChI
InChI=1S/C17H10BrN3O2S/c18-12-4-1-10(2-5-12)13-8-24-17-20-19-16(21(13)17)11-3-6-14-15(7-11)23-9-22-14/h1-8H,9H2
InChIKey
WKZADNCMPQZEDO-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.9677 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.97498 176.0
[M+Na]+ 421.95692 193.0
[M-H]- 397.96042 190.4
[M+NH4]+ 417.00152 193.6
[M+K]+ 437.93086 184.7
[M+H-H2O]+ 381.96496 178.6
[M+HCOO]- 443.96590 192.1
[M+CH3COO]- 457.98155 191.5
[M+Na-2H]- 419.94237 177.9
[M]+ 398.96715 202.0
[M]- 398.96825 202.0
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.