CID 512826

N-octylcitraconimide

Structural Information

Molecular Formula
C13H21NO2
SMILES
CCCCCCCCN1C(=O)C=C(C1=O)C
InChI
InChI=1S/C13H21NO2/c1-3-4-5-6-7-8-9-14-12(15)10-11(2)13(14)16/h10H,3-9H2,1-2H3
InChIKey
XTTYBLAYWFJZSH-UHFFFAOYSA-N
Compound name
3-methyl-1-octylpyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

223.15723 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.16451 152.6
[M+Na]+ 246.14645 160.5
[M-H]- 222.14995 154.6
[M+NH4]+ 241.19105 172.0
[M+K]+ 262.12039 157.7
[M+H-H2O]+ 206.15449 146.3
[M+HCOO]- 268.15543 174.6
[M+CH3COO]- 282.17108 192.2
[M+Na-2H]- 244.13190 153.4
[M]+ 223.15668 156.4
[M]- 223.15778 156.4
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