CID 98533

85502-23-4

Structural Information

Molecular Formula
C4H8N2O2
SMILES
CN(CCC=O)N=O
InChI
InChI=1S/C4H8N2O2/c1-6(5-8)3-2-4-7/h4H,2-3H2,1H3
InChIKey
CQGSPCLZUXSVHE-UHFFFAOYSA-N
Compound name
N-methyl-N-(3-oxopropyl)nitrous amide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

8
Patents

116.05858 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.065856 119.6
[M+Na]+ 139.047798 127.1
[M-H]- 115.051304 123.1
[M+NH4]+ 134.092403 142.9
[M+K]+ 155.021738 129.3
[M+H-H2O]+ 99.055840 114.1
[M+HCOO]- 161.056781 149.0
[M+CH3COO]- 175.072431 179.1
[M+Na-2H]- 137.033246 128.1
[M]+ 116.05803142 123.2
[M]- 116.05912858 123.2
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

patents stripe