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
2
Annotation Hits

0
References

21
Patents

284.06445 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.071726 156.2
[M+Na]+ 307.053668 160.1
[M-H]- 283.057174 155.8
[M+NH4]+ 302.098273 168.1
[M+K]+ 323.027608 154.7
[M+H-H2O]+ 267.061710 154.2
[M+HCOO]- 329.062651 176.1
[M+CH3COO]- 343.078301 188.6
[M+Na-2H]- 305.039116 159.1
[M]+ 284.06390142 153.5
[M]- 284.06499858 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