CID 53726

N-nitroso(2-oxobutyl)(2-oxopropyl)amine

Structural Information

Molecular Formula
C7H12N2O3
SMILES
CCC(=O)CN(CC(=O)C)N=O
InChI
InChI=1S/C7H12N2O3/c1-3-7(11)5-9(8-12)4-6(2)10/h3-5H2,1-2H3
InChIKey
PMENDGPEYXEHSF-UHFFFAOYSA-N
Compound name
N-(2-oxobutyl)-N-(2-oxopropyl)nitrous amide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

74
Patents

172.0848 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.092076 135.8
[M+Na]+ 195.074018 141.8
[M-H]- 171.077524 138.9
[M+NH4]+ 190.118623 156.6
[M+K]+ 211.047958 144.0
[M+H-H2O]+ 155.082060 129.7
[M+HCOO]- 217.083001 162.6
[M+CH3COO]- 231.098651 191.1
[M+Na-2H]- 193.059466 140.1
[M]+ 172.08425142 140.0
[M]- 172.08534858 140.0
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