CID 17756695

Nicousamide

Structural Information

Molecular Formula
C18H12N2O9
SMILES
CC1=C2C(=CC(=C1O)[N+](=O)[O-])C=C(C(=O)O2)C(=O)NC3=CC(=C(C=C3)O)C(=O)O
InChI
InChI=1S/C18H12N2O9/c1-7-14(22)12(20(27)28)5-8-4-11(18(26)29-15(7)8)16(23)19-9-2-3-13(21)10(6-9)17(24)25/h2-6,21-22H,1H3,(H,19,23)(H,24,25)
InChIKey
DOLJMUVMVVSXRX-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[(7-hydroxy-8-methyl-6-nitro-2-oxochromene-3-carbonyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

66
Patents

400.0543 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.06158 184.0
[M+Na]+ 423.04352 190.4
[M-H]- 399.04702 189.6
[M+NH4]+ 418.08812 191.0
[M+K]+ 439.01746 185.2
[M+H-H2O]+ 383.05156 179.8
[M+HCOO]- 445.05250 202.4
[M+CH3COO]- 459.06815 214.7
[M+Na-2H]- 421.02897 188.8
[M]+ 400.05375 185.5
[M]- 400.05485 185.5
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