CID 3812946

Ns00018120

Structural Information

Molecular Formula
C12H17N5O
SMILES
CC1=C(C(=NN1C)C)NC(=O)C(=CN(C)C)C#N
InChI
InChI=1S/C12H17N5O/c1-8-11(9(2)17(5)15-8)14-12(18)10(6-13)7-16(3)4/h7H,1-5H3,(H,14,18)
InChIKey
VHDIKCSEXIRBBX-UHFFFAOYSA-N
Compound name
2-cyano-3-(dimethylamino)-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

247.14331 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.150586 158.5
[M+Na]+ 270.132528 166.6
[M-H]- 246.136034 160.2
[M+NH4]+ 265.177133 173.1
[M+K]+ 286.106468 165.6
[M+H-H2O]+ 230.140570 143.3
[M+HCOO]- 292.141511 177.2
[M+CH3COO]- 306.157161 214.4
[M+Na-2H]- 268.117976 158.1
[M]+ 247.14276142 154.8
[M]- 247.14385858 154.8
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.