CID 68110393

5-amino-3-bromo-1h-pyrazole-4-carbonitrile

Structural Information

Molecular Formula
C4H3BrN4
SMILES
C(#N)C1=C(NN=C1N)Br
InChI
InChI=1S/C4H3BrN4/c5-3-2(1-6)4(7)9-8-3/h(H3,7,8,9)
InChIKey
UAOSALPICBLYCJ-UHFFFAOYSA-N
Compound name
3-amino-5-bromo-1H-pyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

164
Patents

185.95412 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.96140 125.0
[M+Na]+ 208.94334 139.1
[M-H]- 184.94684 125.8
[M+NH4]+ 203.98794 144.0
[M+K]+ 224.91728 128.0
[M+H-H2O]+ 168.95138 116.7
[M+HCOO]- 230.95232 144.3
[M+CH3COO]- 244.96797 190.0
[M+Na-2H]- 206.92879 131.6
[M]+ 185.95357 133.9
[M]- 185.95467 133.9
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