CID 53297437

4-[(hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone

Structural Information

Molecular Formula
C10H13N3O3
SMILES
C1=CC(=CN=C1)C(=O)CCCN(CO)N=O
InChI
InChI=1S/C10H13N3O3/c14-8-13(12-16)6-2-4-10(15)9-3-1-5-11-7-9/h1,3,5,7,14H,2,4,6,8H2
InChIKey
DADWKWOJOMSGPK-UHFFFAOYSA-N
Compound name
N-(hydroxymethyl)-N-(4-oxo-4-pyridin-3-ylbutyl)nitrous amide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

223.09569 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.10297 147.4
[M+Na]+ 246.08491 152.8
[M-H]- 222.08841 150.7
[M+NH4]+ 241.12951 163.8
[M+K]+ 262.05885 152.7
[M+H-H2O]+ 206.09295 139.1
[M+HCOO]- 268.09389 173.0
[M+CH3COO]- 282.10954 195.5
[M+Na-2H]- 244.07036 153.9
[M]+ 223.09514 150.1
[M]- 223.09624 150.1
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