CID 71758663

{5-[(2-bromophenyl)methyl]-4h-1,2,4-triazol-3-yl}methanol

Structural Information

Molecular Formula
C10H10BrN3O
SMILES
C1=CC=C(C(=C1)CC2=NC(=NN2)CO)Br
InChI
InChI=1S/C10H10BrN3O/c11-8-4-2-1-3-7(8)5-9-12-10(6-15)14-13-9/h1-4,15H,5-6H2,(H,12,13,14)
InChIKey
PPNZAWAFDDXWHR-UHFFFAOYSA-N
Compound name
[5-[(2-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.00073 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.008006 149.5
[M+Na]+ 289.989948 161.6
[M-H]- 265.993454 152.9
[M+NH4]+ 285.034553 166.4
[M+K]+ 305.963888 149.0
[M+H-H2O]+ 249.997990 148.0
[M+HCOO]- 311.998931 167.2
[M+CH3COO]- 326.014581 163.0
[M+Na-2H]- 287.975396 155.8
[M]+ 267.00018142 166.8
[M]- 267.00127858 166.8
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.