CID 165340446

1185739-00-7

Structural Information

Molecular Formula
C20H15N3O9
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)C(CCC(=O)NC3=CC(=C(C=C3)[N+](=O)[O-])C(=O)O)C(=O)O
InChI
InChI=1S/C20H15N3O9/c24-16(21-10-5-6-14(23(31)32)13(9-10)19(27)28)8-7-15(20(29)30)22-17(25)11-3-1-2-4-12(11)18(22)26/h1-6,9,15H,7-8H2,(H,21,24)(H,27,28)(H,29,30)
InChIKey
WWJQSSWDKWDGKH-UHFFFAOYSA-N
Compound name
5-[[4-carboxy-4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.08084 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.08812 192.5
[M+Na]+ 464.07006 195.1
[M-H]- 440.07356 196.3
[M+NH4]+ 459.11466 199.2
[M+K]+ 480.04400 189.2
[M+H-H2O]+ 424.07810 188.9
[M+HCOO]- 486.07904 209.2
[M+CH3COO]- 500.09469 221.8
[M+Na-2H]- 462.05551 193.2
[M]+ 441.08029 191.9
[M]- 441.08139 191.9
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.