CID 135527835

18795-00-1

Structural Information

Molecular Formula
C12H13N3O5
SMILES
CCOC(=O)/C(=C(\C)/O)/N=NC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C12H13N3O5/c1-3-20-12(17)11(8(2)16)14-13-9-4-6-10(7-5-9)15(18)19/h4-7,16H,3H2,1-2H3/b11-8-,14-13?
InChIKey
LCXUZZKQLUTTOM-MKMUEOJYSA-N
Compound name
ethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

279.0855 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.09278 159.6
[M+Na]+ 302.07472 163.9
[M-H]- 278.07822 164.3
[M+NH4]+ 297.11932 174.3
[M+K]+ 318.04866 159.7
[M+H-H2O]+ 262.08276 156.5
[M+HCOO]- 324.08370 186.0
[M+CH3COO]- 338.09935 198.7
[M+Na-2H]- 300.06017 164.4
[M]+ 279.08495 159.9
[M]- 279.08605 159.9
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