CID 262101

3-(3,5-dimethyl-1h-pyrazol-1-yl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C8H9N3O
SMILES
CC1=CC(=NN1C(=O)CC#N)C
InChI
InChI=1S/C8H9N3O/c1-6-5-7(2)11(10-6)8(12)3-4-9/h5H,3H2,1-2H3
InChIKey
DDWZYWSLHBDVGR-UHFFFAOYSA-N
Compound name
3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

108
Patents

163.07455 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.081826 131.7
[M+Na]+ 186.063768 142.5
[M-H]- 162.067274 132.5
[M+NH4]+ 181.108373 149.6
[M+K]+ 202.037708 140.8
[M+H-H2O]+ 146.071810 117.9
[M+HCOO]- 208.072751 150.4
[M+CH3COO]- 222.088401 191.1
[M+Na-2H]- 184.049216 135.3
[M]+ 163.07400142 128.2
[M]- 163.07509858 128.2
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

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