CID 3842043

618441-30-8

Structural Information

Molecular Formula
C25H22BrN3O2S
SMILES
CC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=CC=C3Br)COC4=CC=C(C=C4)C
InChI
InChI=1S/C25H22BrN3O2S/c1-17-7-11-19(12-8-17)23(30)16-32-25-28-27-24(15-31-20-13-9-18(2)10-14-20)29(25)22-6-4-3-5-21(22)26/h3-14H,15-16H2,1-2H3
InChIKey
XEZKRCAELYKODC-UHFFFAOYSA-N
Compound name
2-[[4-(2-bromophenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.0616 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.06888 205.0
[M+Na]+ 530.05082 216.5
[M-H]- 506.05432 216.8
[M+NH4]+ 525.09542 214.3
[M+K]+ 546.02476 202.6
[M+H-H2O]+ 490.05886 201.8
[M+HCOO]- 552.05980 218.2
[M+CH3COO]- 566.07545 215.7
[M+Na-2H]- 528.03627 204.2
[M]+ 507.06105 228.7
[M]- 507.06215 228.7
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.