CID 3007381

104940-88-7

Structural Information

Molecular Formula

C₉H₁₃N₃O

SMILES

CC(C)(C)C(=O)C(=C)N1C=NC=N1

InChI

InChI=1S/C9H13N3O/c1-7(8(13)9(2,3)4)12-6-10-5-11-12/h5-6H,1H2,2-4H3

InChIKey

RGGXVDKXZOPPIV-UHFFFAOYSA-N

Compound name

4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
Patents: 179.10587 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	180.11315	140.6
[M+Na]+	202.09509	148.6
[M-H]-	178.09859	140.5
[M+NH4]+	197.13969	158.4
[M+K]+	218.06903	147.4
[M+H-H2O]+	162.10313	133.4
[M+HCOO]-	224.10407	159.1
[M+CH3COO]-	238.11972	181.2
[M+Na-2H]-	200.08054	144.8
[M]+	179.10532	141.0
[M]-	179.10642	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe