CID 86049368

3-(3-methyl-3h-diazirin-3-yl)propanal

Structural Information

Molecular Formula
C5H8N2O
SMILES
CC1(N=N1)CCC=O
InChI
InChI=1S/C5H8N2O/c1-5(6-7-5)3-2-4-8/h4H,2-3H2,1H3
InChIKey
ZGRVTNQAZFVQHA-UHFFFAOYSA-N
Compound name
3-(3-methyldiazirin-3-yl)propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

112.06366 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.070936 129.2
[M+Na]+ 135.052878 140.8
[M-H]- 111.056384 131.8
[M+NH4]+ 130.097483 146.5
[M+K]+ 151.026818 139.5
[M+H-H2O]+ 95.060920 123.1
[M+HCOO]- 157.061861 152.7
[M+CH3COO]- 171.077511 172.1
[M+Na-2H]- 133.038326 138.6
[M]+ 112.06311142 134.5
[M]- 112.06420858 134.5
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