CID 375626

Nsc655448

Structural Information

Molecular Formula
C14H16N2O8
SMILES
COC1=C(C=C(C(=C1)COC(=O)N2CCC2C(=O)O)[N+](=O)[O-])OC
InChI
InChI=1S/C14H16N2O8/c1-22-11-5-8(10(16(20)21)6-12(11)23-2)7-24-14(19)15-4-3-9(15)13(17)18/h5-6,9H,3-4,7H2,1-2H3,(H,17,18)
InChIKey
MHBUVDBUGKJCOK-UHFFFAOYSA-N
Compound name
1-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyl]azetidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.09067 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.09795 170.8
[M+Na]+ 363.07989 173.6
[M-H]- 339.08339 174.3
[M+NH4]+ 358.12449 174.4
[M+K]+ 379.05383 173.2
[M+H-H2O]+ 323.08793 160.7
[M+HCOO]- 385.08887 189.0
[M+CH3COO]- 399.10452 204.5
[M+Na-2H]- 361.06534 172.3
[M]+ 340.09012 181.7
[M]- 340.09122 181.7
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

No patent data available for this compound.