CID 145866914

2137599-93-8

Structural Information

Molecular Formula
C17H16BrN3O2
SMILES
CC1=C(C=CC(=C1)Br)N2C=C(N=N2)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C17H16BrN3O2/c1-11-8-13(18)5-6-15(11)21-10-14(19-20-21)12-4-7-16(22-2)17(9-12)23-3/h4-10H,1-3H3
InChIKey
OETQSIUDWQFPJL-UHFFFAOYSA-N
Compound name
1-(4-bromo-2-methylphenyl)-4-(3,4-dimethoxyphenyl)triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.0426 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.04988 177.1
[M+Na]+ 396.03182 190.4
[M-H]- 372.03532 186.6
[M+NH4]+ 391.07642 191.5
[M+K]+ 412.00576 178.5
[M+H-H2O]+ 356.03986 174.2
[M+HCOO]- 418.04080 196.7
[M+CH3COO]- 432.05645 190.6
[M+Na-2H]- 394.01727 180.7
[M]+ 373.04205 200.0
[M]- 373.04315 200.0
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.