CID 65858978

(4-bromo-1,3-dimethyl-1h-pyrazol-5-yl)methanol

Structural Information

Molecular Formula
C6H9BrN2O
SMILES
CC1=NN(C(=C1Br)CO)C
InChI
InChI=1S/C6H9BrN2O/c1-4-6(7)5(3-10)9(2)8-4/h10H,3H2,1-2H3
InChIKey
GOMDOSQDRRIGSK-UHFFFAOYSA-N
Compound name
(4-bromo-2,5-dimethylpyrazol-3-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

203.98982 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.99710 133.9
[M+Na]+ 226.97904 148.1
[M-H]- 202.98254 137.4
[M+NH4]+ 222.02364 156.0
[M+K]+ 242.95298 137.4
[M+H-H2O]+ 186.98708 134.0
[M+HCOO]- 248.98802 154.1
[M+CH3COO]- 263.00367 181.2
[M+Na-2H]- 224.96449 139.9
[M]+ 203.98927 153.7
[M]- 203.99037 153.7
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