CID 17186052

3,5-dibromo-1-methyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C3H3Br2N3
SMILES
CN1C(=NC(=N1)Br)Br
InChI
InChI=1S/C3H3Br2N3/c1-8-3(5)6-2(4)7-8/h1H3
InChIKey
OAPQSGTTZLYWJB-UHFFFAOYSA-N
Compound name
3,5-dibromo-1-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

132
Patents

238.86937 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.87665 121.1
[M+Na]+ 261.85859 135.0
[M-H]- 237.86209 125.8
[M+NH4]+ 256.90319 141.2
[M+K]+ 277.83253 120.8
[M+H-H2O]+ 221.86663 129.2
[M+HCOO]- 283.86757 137.5
[M+CH3COO]- 297.88322 194.4
[M+Na-2H]- 259.84404 130.0
[M]+ 238.86882 155.8
[M]- 238.86992 155.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe