CID 12615416

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

Structural Information

Molecular Formula
C5H7BrN2
SMILES
CC1=NN(C=C1Br)C
InChI
InChI=1S/C5H7BrN2/c1-4-5(6)3-8(2)7-4/h3H,1-2H3
InChIKey
UESOBPUTZLYSGI-UHFFFAOYSA-N
Compound name
4-bromo-1,3-dimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

314
Patents

173.97926 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.986536 125.9
[M+Na]+ 196.968478 140.3
[M-H]- 172.971984 130.6
[M+NH4]+ 192.013083 149.6
[M+K]+ 212.942418 130.4
[M+H-H2O]+ 156.976520 126.0
[M+HCOO]- 218.977461 147.6
[M+CH3COO]- 232.993111 178.0
[M+Na-2H]- 194.953926 133.7
[M]+ 173.97871142 145.5
[M]- 173.97980858 145.5
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