CID 15550102

Rac-n-(2,3-dihydroxypropyl)-5-nitroisophthalamic acid

Structural Information

Molecular Formula
C11H12N2O7
SMILES
C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)NCC(CO)O
InChI
InChI=1S/C11H12N2O7/c14-5-9(15)4-12-10(16)6-1-7(11(17)18)3-8(2-6)13(19)20/h1-3,9,14-15H,4-5H2,(H,12,16)(H,17,18)
InChIKey
RSVSHBISQDLBEZ-UHFFFAOYSA-N
Compound name
3-(2,3-dihydroxypropylcarbamoyl)-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

284.06445 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07173 156.2
[M+Na]+ 307.05367 160.1
[M-H]- 283.05717 155.8
[M+NH4]+ 302.09827 168.1
[M+K]+ 323.02761 154.7
[M+H-H2O]+ 267.06171 154.2
[M+HCOO]- 329.06265 176.1
[M+CH3COO]- 343.07830 188.6
[M+Na-2H]- 305.03912 159.1
[M]+ 284.06390 153.5
[M]- 284.06500 153.5
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