CID 56776531

3-bromo-1-methyl-1h-1,2,4-triazole-5-carbonitrile

Structural Information

Molecular Formula
C4H3BrN4
SMILES
CN1C(=NC(=N1)Br)C#N
InChI
InChI=1S/C4H3BrN4/c1-9-3(2-6)7-4(5)8-9/h1H3
InChIKey
SADMJXPDCHSGRM-UHFFFAOYSA-N
Compound name
5-bromo-2-methyl-1,2,4-triazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

185.95412 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.96140 119.0
[M+Na]+ 208.94334 134.2
[M-H]- 184.94684 120.1
[M+NH4]+ 203.98794 138.0
[M+K]+ 224.91728 124.6
[M+H-H2O]+ 168.95138 110.6
[M+HCOO]- 230.95232 138.3
[M+CH3COO]- 244.96797 191.1
[M+Na-2H]- 206.92879 127.0
[M]+ 185.95357 131.5
[M]- 185.95467 131.5
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