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

25
Patents

139.07455 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.08183 127.2
[M+Na]+ 162.06377 136.9
[M-H]- 138.06727 128.6
[M+NH4]+ 157.10837 147.9
[M+K]+ 178.03771 135.7
[M+H-H2O]+ 122.07181 120.6
[M+HCOO]- 184.07275 150.7
[M+CH3COO]- 198.08840 176.1
[M+Na-2H]- 160.04922 131.3
[M]+ 139.07400 126.9
[M]- 139.07510 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