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

0
Patents

151.07455 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.08183 126.7
[M+Na]+ 174.06377 137.2
[M-H]- 150.06727 127.3
[M+NH4]+ 169.10837 145.0
[M+K]+ 190.03771 135.5
[M+H-H2O]+ 134.07181 113.0
[M+HCOO]- 196.07275 145.3
[M+CH3COO]- 210.08840 188.6
[M+Na-2H]- 172.04922 131.2
[M]+ 151.07400 122.4
[M]- 151.07510 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