CID 49767251

1-(6-bromo-2-methoxy-3-quinolyl)-1,2-diphenyl-4-(1,2,4-triazol-1-yl)butan-2-ol

Structural Information

Molecular Formula
C28H25BrN4O2
SMILES
COC1=C(C=C2C=C(C=CC2=N1)Br)C(C3=CC=CC=C3)C(CCN4C=NC=N4)(C5=CC=CC=C5)O
InChI
InChI=1S/C28H25BrN4O2/c1-35-27-24(17-21-16-23(29)12-13-25(21)32-27)26(20-8-4-2-5-9-20)28(34,22-10-6-3-7-11-22)14-15-33-19-30-18-31-33/h2-13,16-19,26,34H,14-15H2,1H3
InChIKey
BVWRELMYDXDNGB-UHFFFAOYSA-N
Compound name
1-(6-bromo-2-methoxyquinolin-3-yl)-1,2-diphenyl-4-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

528.1161 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.12338 220.7
[M+Na]+ 551.10532 228.9
[M-H]- 527.10882 229.9
[M+NH4]+ 546.14992 226.1
[M+K]+ 567.07926 215.5
[M+H-H2O]+ 511.11336 215.6
[M+HCOO]- 573.11430 232.9
[M+CH3COO]- 587.12995 228.6
[M+Na-2H]- 549.09077 224.8
[M]+ 528.11555 240.4
[M]- 528.11665 240.4
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

patents stripe