CID 6475995

8-isothiocyanato-2-naphthyl caffeic acid, ester

Structural Information

Molecular Formula
C20H13NO4S
SMILES
C1=CC2=C(C=C(C=C2)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)C(=C1)N=C=S
InChI
InChI=1S/C20H13NO4S/c22-18-8-4-13(10-19(18)23)5-9-20(24)25-15-7-6-14-2-1-3-17(21-12-26)16(14)11-15/h1-11,22-23H/b9-5+
InChIKey
CLFJFEVYCXRXTE-WEVVVXLNSA-N
Compound name
(8-isothiocyanatonaphthalen-2-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.05652 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.06380 182.5
[M+Na]+ 386.04574 190.6
[M-H]- 362.04924 188.9
[M+NH4]+ 381.09034 195.5
[M+K]+ 402.01968 183.8
[M+H-H2O]+ 346.05378 174.4
[M+HCOO]- 408.05472 199.4
[M+CH3COO]- 422.07037 212.9
[M+Na-2H]- 384.03119 184.8
[M]+ 363.05597 185.7
[M]- 363.05707 185.7
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.