CID 167727780

2-(3-bromo-1-methyl-1h-pyrazol-4-yl)acetonitrile

Structural Information

Molecular Formula
C6H6BrN3
SMILES
CN1C=C(C(=N1)Br)CC#N
InChI
InChI=1S/C6H6BrN3/c1-10-4-5(2-3-8)6(7)9-10/h4H,2H2,1H3
InChIKey
UBLHJBJTBNXWNH-UHFFFAOYSA-N
Compound name
2-(3-bromo-1-methylpyrazol-4-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.9745 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.98178 126.1
[M+Na]+ 221.96372 141.1
[M-H]- 197.96722 128.5
[M+NH4]+ 217.00832 146.1
[M+K]+ 237.93766 130.7
[M+H-H2O]+ 181.97176 118.3
[M+HCOO]- 243.97270 146.1
[M+CH3COO]- 257.98835 193.8
[M+Na-2H]- 219.94917 133.2
[M]+ 198.97395 139.0
[M]- 198.97505 139.0
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

No patent data available for this compound.