CID 515539

4-bromo-3-methyl-5-[(5-methyl-4h-1,2,4-triazol-3-yl)sulfanyl]isothiazole

Structural Information

Molecular Formula
C7H7BrN4S2
SMILES
CC1=NSC(=C1Br)SC2=NNC(=N2)C
InChI
InChI=1S/C7H7BrN4S2/c1-3-5(8)6(14-12-3)13-7-9-4(2)10-11-7/h1-2H3,(H,9,10,11)
InChIKey
KHBHDTVXJXPVFI-UHFFFAOYSA-N
Compound name
4-bromo-3-methyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.92953 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.93681 133.0
[M+Na]+ 312.91875 151.6
[M-H]- 288.92225 139.1
[M+NH4]+ 307.96335 152.9
[M+K]+ 328.89269 138.7
[M+H-H2O]+ 272.92679 134.5
[M+HCOO]- 334.92773 145.3
[M+CH3COO]- 348.94338 149.3
[M+Na-2H]- 310.90420 135.1
[M]+ 289.92898 156.2
[M]- 289.93008 156.2
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.