CID 135409041

Nsc655966

Structural Information

Molecular Formula
C17H12N2O4
SMILES
C1=CC=C(C=C1)NC(=O)/N=C/C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C17H12N2O4/c20-15-12-8-4-5-9-14(12)23-16(21)13(15)10-18-17(22)19-11-6-2-1-3-7-11/h1-10,20H,(H,19,22)/b18-10+
InChIKey
UKPVNCGATHBEEC-VCHYOVAHSA-N
Compound name
(1E)-1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.0797 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.08698 167.9
[M+Na]+ 331.06892 176.1
[M-H]- 307.07242 176.8
[M+NH4]+ 326.11352 181.6
[M+K]+ 347.04286 173.2
[M+H-H2O]+ 291.07696 159.1
[M+HCOO]- 353.07790 192.5
[M+CH3COO]- 367.09355 207.7
[M+Na-2H]- 329.05437 175.9
[M]+ 308.07915 170.0
[M]- 308.08025 170.0
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.