CID 3025580

Brn 4521122

Structural Information

Molecular Formula
C16H15BrN4O
SMILES
CC1=CC(=CC(=C1O)C)CN2C(=NN=N2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C16H15BrN4O/c1-10-7-12(8-11(2)15(10)22)9-21-16(18-19-20-21)13-3-5-14(17)6-4-13/h3-8,22H,9H2,1-2H3
InChIKey
XIWVPSOJHXCXDB-UHFFFAOYSA-N
Compound name
4-[[5-(4-bromophenyl)tetrazol-1-yl]methyl]-2,6-dimethylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

358.0429 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.05018 173.9
[M+Na]+ 381.03212 187.3
[M-H]- 357.03562 180.9
[M+NH4]+ 376.07672 187.0
[M+K]+ 397.00606 173.9
[M+H-H2O]+ 341.04016 170.9
[M+HCOO]- 403.04110 190.9
[M+CH3COO]- 417.05675 186.6
[M+Na-2H]- 379.01757 177.5
[M]+ 358.04235 194.0
[M]- 358.04345 194.0
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

patents stripe