CID 16074536

(z)-4-[3-[4-(azidomethyl)benzoyl]phenyl]-2-hydroxy-4-oxo-but-2-enoic acid

Structural Information

Molecular Formula
C18H13N3O5
SMILES
C1=CC(=CC(=C1)C(=O)C2=CC=C(C=C2)CN=[N+]=[N-])/C(=C/C(=O)C(=O)O)/O
InChI
InChI=1S/C18H13N3O5/c19-21-20-10-11-4-6-12(7-5-11)17(24)14-3-1-2-13(8-14)15(22)9-16(23)18(25)26/h1-9,22H,10H2,(H,25,26)/b15-9-
InChIKey
ZQZOVJGWNGSCMO-DHDCSXOGSA-N
Compound name
(Z)-4-[3-[4-(azidomethyl)benzoyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.0855 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.09278 178.7
[M+Na]+ 374.07472 181.8
[M-H]- 350.07822 184.8
[M+NH4]+ 369.11932 189.0
[M+K]+ 390.04866 173.9
[M+H-H2O]+ 334.08276 174.1
[M+HCOO]- 396.08370 203.0
[M+CH3COO]- 410.09935 210.3
[M+Na-2H]- 372.06017 181.9
[M]+ 351.08495 175.5
[M]- 351.08605 175.5
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

No patent data available for this compound.