CID 110838

Einecs 228-981-2

Structural Information

Molecular Formula
C19H15N3O7
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)C(CCC(=O)NC3=CC=C(C=C3)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C19H15N3O7/c23-16(20-11-5-7-12(8-6-11)22(28)29)10-9-15(19(26)27)21-17(24)13-3-1-2-4-14(13)18(21)25/h1-8,15H,9-10H2,(H,20,23)(H,26,27)
InChIKey
YQMYCLQUUAANHT-UHFFFAOYSA-N
Compound name
2-(1,3-dioxoisoindol-2-yl)-5-(4-nitroanilino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.091 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.09828 186.1
[M+Na]+ 420.08022 189.6
[M-H]- 396.08372 191.1
[M+NH4]+ 415.12482 195.6
[M+K]+ 436.05416 182.8
[M+H-H2O]+ 380.08826 182.2
[M+HCOO]- 442.08920 205.4
[M+CH3COO]- 456.10485 215.0
[M+Na-2H]- 418.06567 188.3
[M]+ 397.09045 185.1
[M]- 397.09155 185.1
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.