CID 6373829

606952-40-3

Structural Information

Molecular Formula
C17H10BrN3OS
SMILES
C1=CC=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2
InChI
InChI=1S/C17H10BrN3OS/c18-13-8-6-12(7-9-13)15-19-17-21(20-15)16(22)14(23-17)10-11-4-2-1-3-5-11/h1-10H/b14-10+
InChIKey
UTMDLJNGZLEKNH-GXDHUFHOSA-N
Compound name
(5E)-5-benzylidene-2-(4-bromophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.9728 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.98008 172.6
[M+Na]+ 405.96202 189.7
[M-H]- 381.96552 184.5
[M+NH4]+ 401.00662 190.5
[M+K]+ 421.93596 176.2
[M+H-H2O]+ 365.97006 172.6
[M+HCOO]- 427.97100 190.7
[M+CH3COO]- 441.98665 187.6
[M+Na-2H]- 403.94747 175.6
[M]+ 382.97225 196.3
[M]- 382.97335 196.3
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.