CID 200622

2361-34-4

Structural Information

Molecular Formula
C7H9N3O
SMILES
CC1=NN(C(=O)C1)CCC#N
InChI
InChI=1S/C7H9N3O/c1-6-5-7(11)10(9-6)4-2-3-8/h2,4-5H2,1H3
InChIKey
KSTPDBWPPXYJBA-UHFFFAOYSA-N
Compound name
3-(3-methyl-5-oxo-4H-pyrazol-1-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

151.07455 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.081826 126.7
[M+Na]+ 174.063768 137.2
[M-H]- 150.067274 127.3
[M+NH4]+ 169.108373 145.0
[M+K]+ 190.037708 135.5
[M+H-H2O]+ 134.071810 113.0
[M+HCOO]- 196.072751 145.3
[M+CH3COO]- 210.088401 188.6
[M+Na-2H]- 172.049216 131.2
[M]+ 151.07400142 122.4
[M]- 151.07509858 122.4
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