CID 1297561

477333-11-2

Structural Information

Molecular Formula
C23H19BrN4O2S
SMILES
CCOC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4
InChI
InChI=1S/C23H19BrN4O2S/c1-2-30-20-9-3-16(4-10-20)21(29)15-31-23-27-26-22(17-11-13-25-14-12-17)28(23)19-7-5-18(24)6-8-19/h3-14H,2,15H2,1H3
InChIKey
LIWWQLTWZJFRSO-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.0412 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.04848 197.6
[M+Na]+ 517.03042 209.3
[M-H]- 493.03392 208.3
[M+NH4]+ 512.07502 206.0
[M+K]+ 533.00436 195.5
[M+H-H2O]+ 477.03846 194.4
[M+HCOO]- 539.03940 210.4
[M+CH3COO]- 553.05505 208.4
[M+Na-2H]- 515.01587 198.7
[M]+ 494.04065 220.8
[M]- 494.04175 220.8
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.