CID 14248197

3-(3-methyl-3h-diazirin-3-yl)propanoic acid

Structural Information

Molecular Formula
C5H8N2O2
SMILES
CC1(N=N1)CCC(=O)O
InChI
InChI=1S/C5H8N2O2/c1-5(6-7-5)3-2-4(8)9/h2-3H2,1H3,(H,8,9)
InChIKey
DSOGRJSLWCABBW-UHFFFAOYSA-N
Compound name
3-(3-methyldiazirin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

128.05858 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.06586 131.9
[M+Na]+ 151.04780 142.8
[M-H]- 127.05130 133.2
[M+NH4]+ 146.09240 147.8
[M+K]+ 167.02174 141.2
[M+H-H2O]+ 111.05584 126.1
[M+HCOO]- 173.05678 153.2
[M+CH3COO]- 187.07243 172.2
[M+Na-2H]- 149.03325 139.7
[M]+ 128.05803 136.3
[M]- 128.05913 136.3
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