CID 111959

68959-32-0

Structural Information

Molecular Formula
C18H13N3O5
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])N=NC2=C(C(=CC3=CC=CC=C32)C(=O)O)O
InChI
InChI=1S/C18H13N3O5/c1-10-6-7-12(21(25)26)9-15(10)19-20-16-13-5-3-2-4-11(13)8-14(17(16)22)18(23)24/h2-9,22H,1H3,(H,23,24)
InChIKey
XGIFPIXDLFQMOU-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[(2-methyl-5-nitrophenyl)diazenyl]naphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.0855 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.09278 176.0
[M+Na]+ 374.07472 182.3
[M-H]- 350.07822 184.1
[M+NH4]+ 369.11932 188.1
[M+K]+ 390.04866 175.1
[M+H-H2O]+ 334.08276 171.3
[M+HCOO]- 396.08370 201.2
[M+CH3COO]- 410.09935 213.8
[M+Na-2H]- 372.06017 183.1
[M]+ 351.08495 176.4
[M]- 351.08605 176.4
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.