CID 384082

Nsc673304

Structural Information

Molecular Formula
C18H15Cl2NO6
SMILES
C1=C(C=C(C(=C1C(=O)O)O)Cl)C(=CCCN)C2=CC(=C(C(=C2)Cl)O)C(=O)O
InChI
InChI=1S/C18H15Cl2NO6/c19-13-6-8(4-11(15(13)22)17(24)25)10(2-1-3-21)9-5-12(18(26)27)16(23)14(20)7-9/h2,4-7,22-23H,1,3,21H2,(H,24,25)(H,26,27)
InChIKey
CHJIKFSSBKAECL-UHFFFAOYSA-N
Compound name
5-[4-amino-1-(3-carboxy-5-chloro-4-hydroxyphenyl)but-1-enyl]-3-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.02765 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.03493 185.2
[M+Na]+ 434.01687 193.2
[M-H]- 410.02037 186.8
[M+NH4]+ 429.06147 194.5
[M+K]+ 449.99081 186.7
[M+H-H2O]+ 394.02491 180.9
[M+HCOO]- 456.02585 192.4
[M+CH3COO]- 470.04150 217.8
[M+Na-2H]- 432.00232 180.7
[M]+ 411.02710 187.8
[M]- 411.02820 187.8
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.