CID 1187851

477330-45-3

Structural Information

Molecular Formula
C19H19BrN4OS
SMILES
CC(C)(C)C(=O)CSC1=NN=C(N1C2=CC=C(C=C2)Br)C3=CC=NC=C3
InChI
InChI=1S/C19H19BrN4OS/c1-19(2,3)16(25)12-26-18-23-22-17(13-8-10-21-11-9-13)24(18)15-6-4-14(20)5-7-15/h4-11H,12H2,1-3H3
InChIKey
VDUQPDFEESRQQH-UHFFFAOYSA-N
Compound name
1-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.0463 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.05358 184.6
[M+Na]+ 453.03552 197.2
[M-H]- 429.03902 192.9
[M+NH4]+ 448.08012 196.3
[M+K]+ 469.00946 183.7
[M+H-H2O]+ 413.04356 182.7
[M+HCOO]- 475.04450 196.0
[M+CH3COO]- 489.06015 196.4
[M+Na-2H]- 451.02097 186.8
[M]+ 430.04575 207.3
[M]- 430.04685 207.3
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.