CID 11412428

1-(5-amino-1-methyl-1h-pyrazol-4-yl)ethan-1-one

Structural Information

Molecular Formula
C6H9N3O
SMILES
CC(=O)C1=C(N(N=C1)C)N
InChI
InChI=1S/C6H9N3O/c1-4(10)5-3-8-9(2)6(5)7/h3H,7H2,1-2H3
InChIKey
IRMMPGYRIXATFO-UHFFFAOYSA-N
Compound name
1-(5-amino-1-methylpyrazol-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

139.07455 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.081826 127.2
[M+Na]+ 162.063768 136.9
[M-H]- 138.067274 128.6
[M+NH4]+ 157.108373 147.9
[M+K]+ 178.037708 135.7
[M+H-H2O]+ 122.071810 120.6
[M+HCOO]- 184.072751 150.7
[M+CH3COO]- 198.088401 176.1
[M+Na-2H]- 160.049216 131.3
[M]+ 139.07400142 126.9
[M]- 139.07509858 126.9
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