CID 1713730

202341-40-0

Structural Information

Molecular Formula
C19H10N2O6
SMILES
C1=CC2=C(C=CC3=C2C(=C1)C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C19H10N2O6/c22-17-13-3-1-2-12-15(21(26)27)9-8-14(16(12)13)18(23)20(17)11-6-4-10(5-7-11)19(24)25/h1-9H,(H,24,25)
InChIKey
CKZZWONCAWOIKG-UHFFFAOYSA-N
Compound name
4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

362.0539 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.06118 178.3
[M+Na]+ 385.04312 185.1
[M-H]- 361.04662 183.7
[M+NH4]+ 380.08772 189.3
[M+K]+ 401.01706 176.8
[M+H-H2O]+ 345.05116 173.2
[M+HCOO]- 407.05210 195.3
[M+CH3COO]- 421.06775 210.3
[M+Na-2H]- 383.02857 184.8
[M]+ 362.05335 177.9
[M]- 362.05445 177.9
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

patents stripe