CID 91372286

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

Structural Information

Molecular Formula
C4H2BrN3
SMILES
C1=C(NN=C1C#N)Br
InChI
InChI=1S/C4H2BrN3/c5-4-1-3(2-6)7-8-4/h1H,(H,7,8)
InChIKey
WDPVYIBCSWFBQV-UHFFFAOYSA-N
Compound name
5-bromo-1H-pyrazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

170.9432 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.95048 120.4
[M+Na]+ 193.93242 134.9
[M-H]- 169.93592 121.5
[M+NH4]+ 188.97702 140.4
[M+K]+ 209.90636 124.2
[M+H-H2O]+ 153.94046 112.8
[M+HCOO]- 215.94140 139.6
[M+CH3COO]- 229.95705 185.5
[M+Na-2H]- 191.91787 128.4
[M]+ 170.94265 130.7
[M]- 170.94375 130.7
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