CID 1628

3-(oxalyl-amino)-naphthalene-2-carboxylic acid

Structural Information

Molecular Formula
C13H9NO5
SMILES
C1=CC=C2C=C(C(=CC2=C1)C(=O)O)NC(=O)C(=O)O
InChI
InChI=1S/C13H9NO5/c15-11(13(18)19)14-10-6-8-4-2-1-3-7(8)5-9(10)12(16)17/h1-6H,(H,14,15)(H,16,17)(H,18,19)
InChIKey
DQBLKSRRWDWNKQ-UHFFFAOYSA-N
Compound name
3-(oxaloamino)naphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

36
Patents

259.04807 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.055346 152.6
[M+Na]+ 282.037288 159.4
[M-H]- 258.040794 154.8
[M+NH4]+ 277.081893 168.4
[M+K]+ 298.011228 157.0
[M+H-H2O]+ 242.045330 146.4
[M+HCOO]- 304.046271 172.3
[M+CH3COO]- 318.061921 192.9
[M+Na-2H]- 280.022736 156.6
[M]+ 259.04752142 152.1
[M]- 259.04861858 152.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe