CID 47002544

5-(2-bromo-5-methoxyphenyl)-1h-1,2,3,4-tetrazole

Structural Information

Molecular Formula
C8H7BrN4O
SMILES
COC1=CC(=C(C=C1)Br)C2=NNN=N2
InChI
InChI=1S/C8H7BrN4O/c1-14-5-2-3-7(9)6(4-5)8-10-12-13-11-8/h2-4H,1H3,(H,10,11,12,13)
InChIKey
FXHANGPBTIMOLF-UHFFFAOYSA-N
Compound name
5-(2-bromo-5-methoxyphenyl)-2H-tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.98032 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.98760 142.5
[M+Na]+ 276.96954 156.0
[M-H]- 252.97304 146.3
[M+NH4]+ 272.01414 159.4
[M+K]+ 292.94348 144.6
[M+H-H2O]+ 236.97758 140.7
[M+HCOO]- 298.97852 161.1
[M+CH3COO]- 312.99417 156.9
[M+Na-2H]- 274.95499 150.4
[M]+ 253.97977 161.4
[M]- 253.98087 161.4
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

No patent data available for this compound.