CID 177546089

2-hydroxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-1-one

Structural Information

Molecular Formula
C8H13N3O2
SMILES
CC(C)(C)C(C(=O)N1C=NC=N1)O
InChI
InChI=1S/C8H13N3O2/c1-8(2,3)6(12)7(13)11-5-9-4-10-11/h4-6,12H,1-3H3
InChIKey
LTBIUCDCSLBASR-UHFFFAOYSA-N
Compound name
2-hydroxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

183.10077 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.10805 141.4
[M+Na]+ 206.08999 149.0
[M-H]- 182.09349 140.0
[M+NH4]+ 201.13459 158.4
[M+K]+ 222.06393 148.3
[M+H-H2O]+ 166.09803 134.4
[M+HCOO]- 228.09897 158.7
[M+CH3COO]- 242.11462 177.8
[M+Na-2H]- 204.07544 145.6
[M]+ 183.10022 141.5
[M]- 183.10132 141.5
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

No patent data available for this compound.