CID 45051454

853356-03-3

Structural Information

Molecular Formula
C15H12ClNO4
SMILES
C1=CC=C(C(=C1)C2=CC=C(O2)/C=C/C(=O)NCC(=O)O)Cl
InChI
InChI=1S/C15H12ClNO4/c16-12-4-2-1-3-11(12)13-7-5-10(21-13)6-8-14(18)17-9-15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)/b8-6+
InChIKey
NBLOEAIYJIJLGI-SOFGYWHQSA-N
Compound name
2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.04547 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.05275 169.0
[M+Na]+ 328.03469 176.6
[M-H]- 304.03819 175.4
[M+NH4]+ 323.07929 184.1
[M+K]+ 344.00863 172.3
[M+H-H2O]+ 288.04273 162.9
[M+HCOO]- 350.04367 187.3
[M+CH3COO]- 364.05932 199.8
[M+Na-2H]- 326.02014 170.6
[M]+ 305.04492 172.5
[M]- 305.04602 172.5
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.