CID 175720

Orthobenzoic acid, p-chloro-, cyclic ester with 2-(hydroxymethyl)-2-nitro-1,3-propanediol

Structural Information

Molecular Formula
C11H10ClNO5
SMILES
C1C2(COC(O1)(OC2)C3=CC=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C11H10ClNO5/c12-9-3-1-8(2-4-9)11-16-5-10(6-17-11,7-18-11)13(14)15/h1-4H,5-7H2
InChIKey
MZVUYFUQZOWKLM-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-4-nitro-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.02475 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.03203 146.8
[M+Na]+ 294.01397 152.2
[M-H]- 270.01747 148.9
[M+NH4]+ 289.05857 166.7
[M+K]+ 309.98791 149.7
[M+H-H2O]+ 254.02201 145.6
[M+HCOO]- 316.02295 154.1
[M+CH3COO]- 330.03860 191.4
[M+Na-2H]- 291.99942 164.6
[M]+ 271.02420 152.3
[M]- 271.02530 152.3
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.