CID 3090009

71494-65-0

Structural Information

Molecular Formula
C15H8N2O6
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C15H8N2O6/c18-13-10-2-1-3-11(17(22)23)12(10)14(19)16(13)9-6-4-8(5-7-9)15(20)21/h1-7H,(H,20,21)
InChIKey
KIXLEFNFHOAVJO-UHFFFAOYSA-N
Compound name
4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

312.03824 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.04552 164.7
[M+Na]+ 335.02746 172.7
[M-H]- 311.03096 170.8
[M+NH4]+ 330.07206 178.8
[M+K]+ 351.00140 165.1
[M+H-H2O]+ 295.03550 161.9
[M+HCOO]- 357.03644 186.0
[M+CH3COO]- 371.05209 196.9
[M+Na-2H]- 333.01291 169.1
[M]+ 312.03769 164.2
[M]- 312.03879 164.2
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