CID 458076

P,p'-methylenebis[3-nitrobenzoic acid]

Structural Information

Molecular Formula
C15H10N2O8
SMILES
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])CC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C15H10N2O8/c18-14(19)10-3-1-8(12(6-10)16(22)23)5-9-2-4-11(15(20)21)7-13(9)17(24)25/h1-4,6-7H,5H2,(H,18,19)(H,20,21)
InChIKey
ZWSYFQSZIQTCQY-UHFFFAOYSA-N
Compound name
4-[(4-carboxy-2-nitrophenyl)methyl]-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.0437 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.05098 172.7
[M+Na]+ 369.03292 176.6
[M-H]- 345.03642 176.9
[M+NH4]+ 364.07752 181.5
[M+K]+ 385.00686 166.1
[M+H-H2O]+ 329.04096 173.4
[M+HCOO]- 391.04190 193.6
[M+CH3COO]- 405.05755 195.7
[M+Na-2H]- 367.01837 177.5
[M]+ 346.04315 169.7
[M]- 346.04425 169.7
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.