CID 1294617

477329-10-5

Structural Information

Molecular Formula
C23H19BrN4O3S
SMILES
COC1=CC(=C(C=C1)OC)C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4
InChI
InChI=1S/C23H19BrN4O3S/c1-30-18-7-8-21(31-2)19(13-18)20(29)14-32-23-27-26-22(15-9-11-25-12-10-15)28(23)17-5-3-16(24)4-6-17/h3-13H,14H2,1-2H3
InChIKey
YOZUTZBJSPBXFC-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.03613 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.04341 200.5
[M+Na]+ 533.02535 212.4
[M-H]- 509.02885 211.5
[M+NH4]+ 528.06995 208.3
[M+K]+ 548.99929 199.3
[M+H-H2O]+ 493.03339 197.2
[M+HCOO]- 555.03433 213.3
[M+CH3COO]- 569.04998 211.3
[M+Na-2H]- 531.01080 201.1
[M]+ 510.03558 225.2
[M]- 510.03668 225.2
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.