CID 76937

4-bromo-3,5-dimethyl-1h-pyrazole

Structural Information

Molecular Formula
C5H7BrN2
SMILES
CC1=C(C(=NN1)C)Br
InChI
InChI=1S/C5H7BrN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)
InChIKey
RISOHYOEPYWKOB-UHFFFAOYSA-N
Compound name
4-bromo-3,5-dimethyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

2081
Patents

173.97926 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.986536 127.2
[M+Na]+ 196.968478 141.1
[M-H]- 172.971984 130.6
[M+NH4]+ 192.013083 150.2
[M+K]+ 212.942418 130.3
[M+H-H2O]+ 156.976520 127.4
[M+HCOO]- 218.977461 147.5
[M+CH3COO]- 232.993111 175.5
[M+Na-2H]- 194.953926 134.4
[M]+ 173.97871142 145.0
[M]- 173.97980858 145.0
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